Phenyl trifluoromethanesulfonate - CAS 17763-67-6

Name: Phenyl trifluoromethanesulfonate
Brand: BOC Sciences
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Catalog:	BB013314
Product Name:	Phenyl trifluoromethanesulfonate
CAS:	17763-67-6
Synonyms:	phenyl trifluoromethanesulfonate

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Computed Properties

IUPAC Name:	phenyl trifluoromethanesulfonate
Description:	Phenyl trifluoromethanesulfonate (CAS# 17763-67-6) is a useful research chemical.
Molecular Weight:	226.17
Molecular Formula:	C7H5F3O3S
Canonical SMILES:	C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
InChI:	InChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H
InChI Key:	GRJHONXDTNBDTC-UHFFFAOYSA-N
Boiling Point:	99-100 °C / 60 mmHg (lit.)
Purity:	95 %
Density:	1.396 g/mL at 25 °C (lit.)
MDL:	MFCD00192399
LogP:	2.99580

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Related Functional Groups

Sulfur Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[6633-90-5]C8H18O4S2
1,4-Butanedithiol diacetate
[162894-76-0]C2H7NO3S
2-Hydroxyethane-1-sulfonamide
[72799-34-9]C11H12N2O2S
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[1778-09-2]C9H10OS
4'-(Methylthio)acetophenone
[874-87-3]C8H9ClS
4-(Methylthio)benzyl chloride

GHS Hazard Statement:	H301 (97.44%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P264, P270, P280, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P361, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2021117456-A1	Treatment liquid and pattern forming method	20191209
US-2021188827-A1	Atm kinase inhibitors and compositions and methods of use thereof	20191204
WO-2021113506-A1	Atm kinase inhibitors and compositions and methods of use thereof	20191204
WO-2021111834-A1	Photosensitive resin composition, photosensitive resin coating, photosensitive dry film, pattern forming method, and light emitting element	20191203
WO-2021105117-A1	Substituted aminoquinolones as dgkalpha inhibitors for immune activation	20191128

PMID	Publication Date	Title	Journal
17705545	20070914	Use of deuterium labeling studies to determine the stereochemical outcome of palladium migrations during an asymmetric intermolecular Heck reaction	The Journal of organic chemistry
14746489	20040204	Synthesis, structure, theoretical studies, and Ligand exchange reactions of monomeric, T-shaped arylpalladium(II) halide complexes with an additional, weak agostic interaction	Journal of the American Chemical Society
14531653	20031015	Noncyclic [10-S-5] sulfuranide dioxide salts with three S-C bonds: a new class of stable hypervalent compounds	Journal of the American Chemical Society
12693234	20030127	Coordination chemistry of the water-soluble ligand TPPTP and formation of a [Mo(CO)5(m-TPPTP)] monolayer on an alumina surface	Inorganic chemistry

Complexity:	272
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.99114968
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	225.99114968
Rotatable Bond Count:	2
Topological Polar Surface Area:	51.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5