Thietane-3-carboxylic Acid 1,1-Dioxide - CAS 13129-21-0

Catalog:	BB007288
Product Name:	Thietane-3-carboxylic Acid 1,1-Dioxide
CAS:	13129-21-0
Synonyms:	1,1-dioxo-3-thietanecarboxylic acid; 1,1-dioxothietane-3-carboxylic acid

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Computed Properties

IUPAC Name:	1,1-dioxothietane-3-carboxylic acid
Description:	Thietane-3-carboxylic Acid 1,1-Dioxide (CAS# 13129-21-0 ) is a useful research chemical.
Molecular Weight:	150.15
Molecular Formula:	C4H6O4S
Canonical SMILES:	C1C(CS1(=O)=O)C(=O)O
InChI:	InChI=1S/C4H6O4S/c5-4(6)3-1-9(7,8)2-3/h3H,1-2H2,(H,5,6)
InChI Key:	YRWVDUXZQYVBJF-UHFFFAOYSA-N
Appearance:	White to yellow solid
LogP:	0.19640

Publication Number	Title	Priority Date
WO-2019234115-A1	Alkoxy-substituted pyridinyl derivatives as lpa1 receptor antagonists and their use in the treatment of fibrosis	20180607
AU-2019282274-A1	Alkoxy-substituted pyridinyl derivatives as LPA1 receptor antagonists and their use in the treatment of fibrosis	20180607
EP-3802517-A1	Alkoxy-substituted pyridinyl derivatives as lpa1 receptor antagonists and their use in the treatment of fibrosis	20180607
US-2021246116-A1	Alkoxy-substituted pyridinyl derivatives as lpa1 receptor antagonists and their use in the treatment of fibrosis	20180607
WO-2019081303-A1	SUBSTITUTED TRIAZOLE DERIVATIVES AND USES THEREOF	20171024

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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, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	209
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	149.99867984
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	149.99867984
Rotatable Bond Count:	1
Topological Polar Surface Area:	79.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.1