3-(Methylsulfonyl)propionic Acid - CAS 645-83-0

Catalog:	BB032510
Product Name:	3-(Methylsulfonyl)propionic Acid
CAS:	645-83-0
Synonyms:	3-methylsulfonylpropanoic acid; 3-methylsulfonylpropanoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-methylsulfonylpropanoic acid
Description:	3-(Methylsulfonyl)propionic Acid (CAS# 645-83-0) is a useful research chemical.
Molecular Weight:	152.17
Molecular Formula:	C4H8O4S
Canonical SMILES:	CS(=O)(=O)CCC(=O)O
InChI:	InChI=1S/C4H8O4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChI Key:	ODUCCTTZGHSNKX-UHFFFAOYSA-N
Boiling Point:	409 °C at 760 mmHg
Density:	1.38 g/cm³
MDL:	MFCD01697360
LogP:	0.58650

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GHS Hazard Statement:	H302 (33.33%): 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:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.01432991
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	152.01432991
Rotatable Bond Count:	3
Topological Polar Surface Area:	79.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.9