2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one

C16H20O3S — CID 86164354

IUPAC2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one
SMILESCCCCC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC1
InChIInChI=1S/C16H20O3S/c1-2-3-7-13-10-11-16(17)15(13)12-20(18,19)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyFSNNNLORAZIJLR-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.31
Rot. Bonds6

About 2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one

2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one (PubChem CID 86164354) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one
PubChem CID86164354
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one
SMILESCCCCC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC1
InChIInChI=1S/C16H20O3S/c1-2-3-7-13-10-11-16(17)15(13)12-20(18,19)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyFSNNNLORAZIJLR-UHFFFAOYSA-N
XLogP3.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3127843
3-(4-Methanesulfonyl-phenyl)-2-phenyl-cyclopent-2-enone
CID 9818233
2-(3,3-Dimethyl-but-1-ynyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10543451
2-(Phenylsulfonyl)cyclohexanone
CID 357759
2-(Phenylthio)cyclododecanone
CID 317517
5-Benzenesulfonylpentan-2-one
CID 345621
alpha-Tosylpropiophenone
CID 283394
1-Phenyl-2-(phenylsulfonyl)-1-propanone
CID 2852164
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
2-(4-Methylbenzenesulfonyl)cyclohexan-1-one
CID 3333809
(Z)-2-(benzenesulfonyl)-3-fluoronon-2-en-4-one
CID 10661805
3-(4-Methylbenzene-1-sulfonyl)-1-phenylpropan-1-one
CID 322751

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one (CID 86164354) is 2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one is CCCCC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one?
The InChIKey is FSNNNLORAZIJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-3-7-13-10-11-16(17)15(13)12-20(18,19)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-12H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one?
2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one has a molecular weight of 292.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-butylcyclopent-2-en-1-one is sourced from PubChem (CID 86164354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).