3-(Methylsulfonamido)benzoic Acid - CAS 28547-13-9

Catalog:	BB019876
Product Name:	3-(Methylsulfonamido)benzoic Acid
CAS:	28547-13-9
Synonyms:	3-(methanesulfonamido)benzoic acid; 3-(methanesulfonamido)benzoic acid

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Computed Properties

IUPAC Name:	3-(methanesulfonamido)benzoic acid
Description:	3-(Methylsulfonamido)benzoic Acid (CAS# 28547-13-9) is a useful research chemical.
Molecular Weight:	215.23
Molecular Formula:	C8H9NO4S
Canonical SMILES:	CS(=O)(=O)NC1=CC=CC(=C1)C(=O)O
InChI:	InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChI Key:	WLPFXFJXJHAIKU-UHFFFAOYSA-N
Boiling Point:	414.2 °C at 760 mmHg
Density:	1.51 g/cm³
MDL:	MFCD00596197
LogP:	1.91010

Publication Number	Title	Priority Date
EP-3782997-A1	Fused pyrimidine compounds and pharmaceutical compositions thereof for the treatment of fibrotic diseases	20190819
WO-2020017934-A1	Colored curable resin composition, color filter, and display apparatus	20180720
WO-2020011731-A1	Spirocyclic indane analogues as il-17 modulators	20180712
CN-112334192-A	Spirocyclic indane analogs as IL-17 modulators	20180712
EP-3820567-A1	Spirocyclic indane analogues as il-17 modulators	20180712

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GHS Hazard Statement:	H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	306
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	215.02522894
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	215.02522894
Rotatable Bond Count:	3
Topological Polar Surface Area:	91.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1