3-(Phenylsulfonyl)propionic acid - CAS 10154-71-9

Catalog:	BB000531
Product Name:	3-(Phenylsulfonyl)propionic acid
CAS:	10154-71-9
Synonyms:	3-(benzenesulfonyl)propanoic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-(benzenesulfonyl)propanoic acid
Description:	3-(Phenylsulfonyl)propionic acid (CAS# 10154-71-9) is a useful compound for synthesis and biological evaluation of all A-ring diastereomers of 1α,25-dihydroxyvitamin D3 and 20-epimer.
Molecular Weight:	214.24
Molecular Formula:	C9H10O4S
Canonical SMILES:	C1=CC=C(C=C1)S(=O)(=O)CCC(=O)O
InChI:	InChI=1S/C9H10O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChI Key:	WGTYYNCSWCKXAI-UHFFFAOYSA-N
Boiling Point:	458.9 °C at 760 mmHg
Melting Point:	128-130 °C
Purity:	95 %
Density:	1.348 g/cm³
MDL:	MFCD00010141
LogP:	2.01580

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]
Chloranilic acid
[1427004-19-0]
DBCO-PEG4-NHS ester
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid

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:	282
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.02997997
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	214.02997997
Rotatable Bond Count:	4
Topological Polar Surface Area:	79.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7