Methanesulfonylacetic Acid - CAS 2516-97-4

Catalog:	BB018775
Product Name:	Methanesulfonylacetic Acid
CAS:	2516-97-4
Synonyms:	2-methylsulfonylacetic acid; 2-methylsulfonylacetic acid

Technical Data

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Computed Properties

IUPAC Name:	2-methylsulfonylacetic acid
Description:	Methanesulfonylacetic Acid (CAS# 2516-97-4) is a useful research chemical.
Molecular Weight:	138.14
Molecular Formula:	C3H6O4S
Canonical SMILES:	CS(=O)(=O)CC(=O)O
InChI:	InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)
InChI Key:	NYEHUAQIJXERLP-UHFFFAOYSA-N
Boiling Point:	423.6 °C at 760 mmHg
Density:	1.474 g/cm³
MDL:	MFCD00051843
LogP:	0.19640

Publication Number	Title	Priority Date
CN-112694426-A	Synthetic method of apremilast intermediate	20201229
WO-2021203025-A1	1 h-pyrazolo[4,3-g]isoquinoline and 1 h-pyrazolo[4,3-g]quinoline derivatives as alpha-1 -antitrypsin modulators for treating alpha-1 -antitrypsin deficiency (aatd)	20200403
KR-20210119143-A	Additive for electrolyte of rechargebale lithium battery, electrolyte for rechargeable lithium battery and rechargeable lithium battery including same	20200324
WO-2021194074-A1	Additive for electrolyte of secondary lithium battery, electrolyte for secondary lithium battery, and secondary lithium battery comprising same	20200324
US-2021188789-A1	Isoxazoline derivatives	20191218

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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:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	137.99867984
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	137.99867984
Rotatable Bond Count:	2
Topological Polar Surface Area:	79.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.8