Methyl phenylsulfonylacetate - CAS 34097-60-4

Catalog:	BB021964
Product Name:	Methyl phenylsulfonylacetate
CAS:	34097-60-4
Synonyms:	methyl 2-(benzenesulfonyl)acetate

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Computed Properties

IUPAC Name:	methyl 2-(benzenesulfonyl)acetate
Description:	Methyl phenylsulfonylacetate (CAS# 34097-60-4) is a useful research chemical.
Molecular Weight:	214.24
Molecular Formula:	C9H10O4S
Canonical SMILES:	COC(=O)CS(=O)(=O)C1=CC=CC=C1
InChI:	InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI Key:	NLEAIFBNKPYTGN-UHFFFAOYSA-N
Boiling Point:	165 °C (0.05 mmHg)
Melting Point:	30 °C
Purity:	95 %
Density:	1.305 g/cm³
Appearance:	White to light yellow solid.
MDL:	MFCD00007555
LogP:	1.71410
Vapor Pressure:	0.0000817 [mmHg]

Publication Number	Title	Priority Date
WO-2020239658-A1	Novel compounds and pharmaceutical compositions thereof for the treatment of diseases	20190529
RU-2686489-C1	Method of producing Î±-diazocarbonyl compounds in aqueous medium	20181227
KR-20190085443-A	Novel phenylsulfonyloxazole drivatives and uses thereof	20180110
WO-2019139365-A1	Novel phenylsulfonyl oxazole derivative and use thereof	20180110
CN-111868043-A	Novel benzenesulfonyl oxazole derivatives and use thereof	20180110

PMID	Publication Date	Title	Journal
22965557	20121015	Total synthesis of marine eicosanoid (-)-hybridalactone	Chemistry (Weinheim an der Bergstrasse, Germany)
12639572	20030224	Lead discovery of alpha,beta-unsaturated sulfones from a combinatorial library as inhibitors of inducible VCAM-1 expression	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, 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:	0
Isotope Atom Count:	0
Monoisotopic Mass:	214.02997997
Rotatable Bond Count:	4
Topological Polar Surface Area:	68.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1