Nitromethyl phenyl sulfone - CAS 21272-85-5

Catalog:	BB016741
Product Name:	Nitromethyl phenyl sulfone
CAS:	21272-85-5
Synonyms:	nitromethylsulfonylbenzene

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Computed Properties

IUPAC Name:	nitromethylsulfonylbenzene
Description:	Nitromethyl phenyl sulfone (CAS# 21272-85-5 ) is a useful research chemical.
Molecular Weight:	201.20
Molecular Formula:	C7H7NO4S
Canonical SMILES:	C1=CC=C(C=C1)S(=O)(=O)C[N+](=O)[O-]
InChI:	InChI=1S/C7H7NO4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2
InChI Key:	ADKLJTCVZHUANG-UHFFFAOYSA-N
Boiling Point:	399.8 °C at 760 mmHg
Melting Point:	78-80 °C
Purity:	95 %
Density:	1.397 g/cm³
LogP:	2.29850

Publication Number	Title	Priority Date
WO-2020257135-A1	Triazole carboxylic acids as lpa antagonists	20190618
WO-2020257138-A1	Isoxazole carboxylic acids as lpa antagonists	20190618
US-2020338217-A1	Anionic chelate compounds	20171220
AU-2013341711-A1	Compounds and methods for producing a conjugate	20121112
CA-2890190-A1	Compounds and methods for producing a conjugate	20121112

PMID	Publication Date	Title	Journal
22708653	20120706	Enantioselective synthesis of α-stereogenic γ-keto esters via formal umpolung	Organic letters

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Complexity:	268
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	201.00957888
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	201.00957888
Rotatable Bond Count:	2
Topological Polar Surface Area:	88.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1