3-(Methylsulphonylamino)phenylacetic Acid - CAS 407640-21-5

Catalog:	BB024659
Product Name:	3-(Methylsulphonylamino)phenylacetic Acid
CAS:	407640-21-5
Synonyms:	2-[3-(methanesulfonamido)phenyl]acetic acid; 2-[3-(methanesulfonamido)phenyl]acetic acid

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Computed Properties

IUPAC Name:	2-[3-(methanesulfonamido)phenyl]acetic acid
Description:	3-(Methylsulphonylamino)phenylacetic Acid (CAS# 407640-21-5) is a useful research chemical.
Molecular Weight:	229.25
Molecular Formula:	C9H11NO4S
Canonical SMILES:	CS(=O)(=O)NC1=CC=CC(=C1)CC(=O)O
InChI:	InChI=1S/C9H11NO4S/c1-15(13,14)10-8-4-2-3-7(5-8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChI Key:	BIOUAIZBGSFDIS-UHFFFAOYSA-N
MDL:	MFCD03411194
LogP:	1.83900

Publication Number	Title	Priority Date
AU-2015204210-A1	Inhibitors of glutaminase	20140106
AU-2015204210-B2	Inhibitors of glutaminase	20140106
CA-2934700-A1	Glutaminase inhibitors	20140106
CA-2934702-A1	Inhibitors of glutaminase	20140106
EP-3092235-A2	Novel inhibitors of glutaminase	20140106

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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:	320
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	229.04087901
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	229.04087901
Rotatable Bond Count:	4
Topological Polar Surface Area:	91.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6