4-(Methylsulfamoyl)benzoic acid - CAS 10252-63-8

Catalog:	BB000877
Product Name:	4-(Methylsulfamoyl)benzoic acid
CAS:	10252-63-8
Synonyms:	4-(methylsulfamoyl)benzoic acid; 4-(methylsulfamoyl)benzoic acid

Technical Data

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Computed Properties

IUPAC Name:	4-(methylsulfamoyl)benzoic acid
Description:	4-(Methylsulfamoyl)benzoic acid (CAS# 10252-63-8) is a useful research chemical.
Molecular Weight:	215.23
Molecular Formula:	C8H9NO4S
Canonical SMILES:	CNS(=O)(=O)C1=CC=C(C=C1)C(=O)O
InChI:	InChI=1S/C8H9NO4S/c1-9-14(12,13)7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChI Key:	PAOYGUDKABVANA-UHFFFAOYSA-N
Boiling Point:	405.9 °C at 760 mmHg
Density:	1.41 g/cm³
LogP:	0.42990

Publication Number	Title	Priority Date
JP-2020534308-A	Substituted dihydrothienopyrimidine and its use as a phosphodiesterase inhibitor	20170920
CN-110088108-A	Substituted pyrazolo azepine * -4- ketone and its purposes as phosphodiesterase inhibitors	20161212
CN-110099905-A	Substituted pyrazolo azepine * -8- ketone and its purposes as phosphodiesterase inhibitors	20161212
EP-3551633-A1	Substituted pyrazoloazepin-4-ones and their use as phosphodiesterase inhibitors	20161212
EP-3551634-A1	Substituted pyrazoloazepin-8-ones and their use as phosphodiesterase inhibitors	20161212

PMID	Publication Date	Title	Journal
9406595	19971205	Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design	Journal of medicinal chemistry

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	298
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:	0.8