3-Acetyl-1-(phenylsulfonyl)pyrrole - CAS 81453-98-7

Catalog:	BB036654
Product Name:	3-Acetyl-1-(phenylsulfonyl)pyrrole
CAS:	81453-98-7
Synonyms:	1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone

Technical Data

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Computed Properties

IUPAC Name:	1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone
Description:	3-Acetyl-1-(phenylsulfonyl)pyrrole (CAS# 81453-98-7) is a useful research chemical.
Molecular Weight:	249.29
Molecular Formula:	C12H11NO3S
Canonical SMILES:	CC(=O)C1=CN(C=C1)S(=O)(=O)C2=CC=CC=C2
InChI:	InChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3
InChI Key:	HTMLKRFQINMFRA-UHFFFAOYSA-N
Boiling Point:	435.7 °C at 760 mmHg
Melting Point:	89-92 °C
Purity:	95 %
Density:	1.26 g/cm³
Appearance:	Beige crystalline powder
MDL:	MFCD00067752
LogP:	3.00850

Publication Number	Title	Priority Date
US-10144746-B2	Bridged bicyclic kallikrein inhibitors	20150612
US-2016362427-A1	Bridged bicyclic kallikrein inhibitors	20150612
US-2018194780-A1	Bridged bicyclic kallikrein inhibitors	20150612
US-9815853-B2	Bridged bicyclic kallikrein inhibitors	20150612
WO-2016201052-A1	Bridged bicyclic kallikrein inhibitors	20150612

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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:	379
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	249.04596439
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	249.04596439
Rotatable Bond Count:	3
Topological Polar Surface Area:	64.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6