3-Acetyl-1-(phenylsulfonyl)pyrrole

C₁₂H₁₁NO₃SCAS 81453-98-7249.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₁NO₃S
Molar mass: 249.28 g/mol
Exact mass: 249.0460 Da
logP: 1.93Crippen estimate
Polar surface area: 56.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

81453-98-7

SMILES

CC(=O)C1=CN(C=C1)S(=O)(=O)C2=CC=CC=C2

InChIKey

HTMLKRFQINMFRA-UHFFFAOYSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-Acetyl-1-(phenylsulfonyl)pyrrole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(4-Methylbenzenesulfonyl)-1H-pyrrole-3-carboxylic acid106058-86-050 % similar 1-(Phenylsulfonyl)-1H-pyrrole16851-82-450 % similar 1-[4-(Benzenesulfonyl)phenyl]ethan-1-one65085-83-850 % similar 3-Acetyl-1-methylpyrrole932-62-750 % similar Acetophenone98-86-246 % similar 4-Acetylbiphenyl92-91-141 % similar 1,2-Diacetylbenzene704-00-739 % similar 1-[4-(Phenylthio)phenyl]ethanone10169-55-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-(4-Hydroxyphenyl)benzenesulfonamide5471-90-9 Phenyl 2-aminobenzenesulfonate68227-69-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook