S-Phenyl benzenethiosulfonate - CAS 1212-08-4

Name: S-Phenyl benzenethiosulfonate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB005109
Product Name:	S-Phenyl benzenethiosulfonate
CAS:	1212-08-4
Synonyms:	benzenesulfonylsulfanylbenzene

Technical Data

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Computed Properties

IUPAC Name:	benzenesulfonylsulfanylbenzene
Description:	S-Phenyl benzenethiosulfonate (CAS# 1212-08-4) is an high potency antifungal thiosulfonate that were tested against Aspergillus niger and Aspergillus flavus.
Molecular Weight:	250.34
Molecular Formula:	C12H10O2S2
Canonical SMILES:	C1=CC=C(C=C1)SS(=O)(=O)C2=CC=CC=C2
InChI:	InChI=1S/C12H10O2S2/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H
InChI Key:	ATKJLMWDXASAJA-UHFFFAOYSA-N
Boiling Point:	408.2 °C at 760 mmHg
Density:	1.35 g/cm³
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00014738
LogP:	4.24840

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Related Functional Groups

Sulfur Compounds

[123-43-3]C2H4O5S
Sulfoacetic acid
[2006276-82-8]C9H12ClNO4S2
[3-(N,N-Dimethylsulfamoyl)phenyl]methanesulfonyl Chloride
[1866059-82-6]C4H6F4O2S
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
[6633-90-5]C8H18O4S2
1,4-Butanedithiol diacetate
[162894-76-0]C2H7NO3S
2-Hydroxyethane-1-sulfonamide
[42729-26-0]C8H4F3NS2
3-(Trifluoromethylthio)phenyl isothiocyanate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2020146682-A1	Carboxamides as modulators of sodium channels	20190110
JP-2020059676-A	Novel compound and method for producing the same	20181010
WO-2019224667-A1	Indanes as nrf2 activators	20180523
EP-3796906-A1	Indanes as nrf2 activators	20180523
JP-2021524469-A	Indane as an NRF2 activator	20180523

PMID	Publication Date	Title	Journal
19146449	20090220	Stereochemistry of the C-S bond cleavage in cis-2-methylcyclopentyl phenyl sulfoxide radical cation	The Journal of organic chemistry
18578497	20080801	Photosensitized oxidation of alkyl phenyl sulfoxides. C-S bond cleavage in alkyl phenyl sulfoxide radical cations	The Journal of organic chemistry
16134186	20050926	Tin-free radical carbonylation: thiol ester synthesis using alkyl allyl sulfone precursors, phenyl benzenethiosulfonate, and CO	Angewandte Chemie (International ed. in English)
11278047	19990701	Synthesis and anti-HIV activity of alpha-thiophenoxy-hydroxyethylamide derivatives	European journal of medicinal chemistry
8809151	19960913	Evaluation of selected chemotypes in coupled cellular and molecular target-based screens identifies novel HIV-1 zinc finger inhibitors	Journal of medicinal chemistry

Complexity:	294
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	250.01222190
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	250.01222190
Rotatable Bond Count:	3
Topological Polar Surface Area:	67.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2