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3-(1,1-Dioxido-2-isothiazolidinyl)benzoic Acid

3-(1,1-Dioxido-2-isothiazolidinyl)benzoic Acid - CAS 138099-41-9

Catalog:	BB008713
Product Name:	3-(1,1-Dioxido-2-isothiazolidinyl)benzoic Acid
CAS:	138099-41-9
Synonyms:	3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid; 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid

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Computed Properties

IUPAC Name:	3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
Description:	3-(1,1-Dioxido-2-isothiazolidinyl)benzoic Acid (CAS# 138099-41-9) is a useful research chemical.
Molecular Weight:	241.26
Molecular Formula:	C10H11NO4S
Canonical SMILES:	C1CN(S(=O)(=O)C1)C2=CC=CC(=C2)C(=O)O
InChI:	InChI=1S/C10H11NO4S/c12-10(13)8-3-1-4-9(7-8)11-5-2-6-16(11,14)15/h1,3-4,7H,2,5-6H2,(H,12,13)
InChI Key:	ULALUMQLLYCRCB-UHFFFAOYSA-N
LogP:	2.07050

Publication Number	Title	Priority Date
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
US-2021228547-A1	Spirocyclic Indane Analogues as IL-17 Modulators	20180712
EP-1959951-B1	Heteroaryl substituted piperidine derivatives as l-cpt1 inhibitors	20051201

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Carbonyl Compounds

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

Complexity:	373
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	241.04087901
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	241.04087901
Rotatable Bond Count:	2
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7