AG0052C0

81453-98-7 | 1-(1-(Phenylsulfonyl)-1H-pyrrol-3-yl)ethanone

AG0052C0

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CAS Number	81453-98-7
Catalog Number	AG0052C0(AGN-PC-0JSTR6)
Chemical Name	1-(1-(Phenylsulfonyl)-1H-pyrrol-3-yl)ethanone
IUPAC Name	1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone
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
MDL Number	MFCD00067752
Molecular Formula	C12H11NO3S
Molecular Weight	249.2856
SMILES	O=S(N1C=C(C(C)=O)C=C1)(C2=CC=CC=C2)=O
Synonyms	81453-98-7, 3-Acetyl-1-(phenylsulfonyl)pyrrole, 1-(1-(phenylsulfonyl)-1H-pyrrol-3-yl)ethanone, 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone, 3-ACETYL-1-(PHENYLSULPHONYL)PYRROLE, 1-(1-Benzenesulfonyl-1H-pyrrol-3-yl)-ethanone, 1-[1-(phenylsulfonyl)-1h-pyrrol-3-yl]-1-ethanone, HTMLKRFQINMFRA-UHFFFAOYSA-N, 1-[1-(Phenylsulfonyl)-1H-pyrrol-3-yl]ethanone, J-504084, MFCD00067752, AC1LBD8Q, AC1Q5FSB, AC1Q1JZ8, MLS000704507, ARONIS001591, SCHEMBL1366438, CHEMBL1442910, CTK3F0720, KS-00001YPP, ZINC92461, DTXSID60339383, CHEBI:109479, HMS2566I06, 3-acetyl-N-(phenylsulfonyl)pyrrole, ZX-AT009416, CCG-50515, SBB063786, STK024460, 3-acetyl-1-phenylsulfonyl-1H-pyrrole, AKOS000491240, MCULE-8388590556, OR10821, VP60085, 1-(Phenylsulfonyl)-3-acetyl-1H-pyrrole, 3-acetyl-1-(phenylsulfonyl)-1H-pyrrole, AN-36261, CC-13917, SMR000231482, ST039902, ZB003250, 3-Acetyl-1-(phenylsulfonyl)pyrrole, 98%, 1-[1-(phenylsulfonyl)pyrrol-3-yl]ethanone, BB0278817, DB-015551, 1-[1-(benzenesulfonyl)-3-pyrrolyl]ethanone, EU-0082570, FT-0607086, 1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-ethanone, 453A987, 6R-0053, A840134, AN-329/41189535, C-15306, 1-[1-(Phenylsulfonyl)-1H-pyrrol-3-yl]ethanone #, Ethanone, 1-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-, Ethanone,1-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-, I01-2878, SR-01000639886-1, 1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one, F1443-1323, KST-1B9006, AR-1A9861, CID555792, ZINC00092461, 1-[1-(Phenylsulfonyl)-1H-pyrrol-2-yl]ethan-1-one, 88036-80-0,

Complexity	379
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	249.046g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	249.284g/mol
Monoisotopic Mass	249.046g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	64.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number