3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one

C15H18O4S — CID 15828858

IUPAC3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one
SMILESO=C1CCC(CS(=O)(=O)c2ccccc2)=C1CCCO
InChIInChI=1S/C15H18O4S/c16-10-4-7-14-12(8-9-15(14)17)11-20(18,19)13-5-2-1-3-6-13/h1-3,5-6,16H,4,7-11H2
InChIKeyJRQGJBWFJOVHRD-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.89
Rot. Bonds6

About 3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one

3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one (PubChem CID 15828858) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one
PubChem CID15828858
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one
SMILESO=C1CCC(CS(=O)(=O)c2ccccc2)=C1CCCO
InChIInChI=1S/C15H18O4S/c16-10-4-7-14-12(8-9-15(14)17)11-20(18,19)13-5-2-1-3-6-13/h1-3,5-6,16H,4,7-11H2
InChIKeyJRQGJBWFJOVHRD-UHFFFAOYSA-N
XLogP1.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxypropyl)-2-phenylcyclopent-2-en-1-one
CID 12045799
3-(4-phenylphenyl)sulfonylpropan-1-ol
CID 11659134
5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 22324758
6-hydroxyhexyl benzenesulfonate
CID 139815295
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
benzenesulfonic acid;butan-1-ol
CID 174774031
6-(benzenesulfonylmethyl)-2,3,4,5-tetrahydropyridine
CID 15518938
2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid
CID 174672020
(E)-4-(benzenesulfonyl)but-2-en-1-ol
CID 102081679
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
[(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate
CID 70585651
2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one
CID 134930990

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one (CID 15828858) is 3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one is O=C1CCC(CS(=O)(=O)c2ccccc2)=C1CCCO.
What is the InChIKey of 3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one?
The InChIKey is JRQGJBWFJOVHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c16-10-4-7-14-12(8-9-15(14)17)11-20(18,19)13-5-2-1-3-6-13/h1-3,5-6,16H,4,7-11H2.
What are the key properties of 3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one?
3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one has a molecular weight of 294.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-2-(3-hydroxypropyl)cyclopent-2-en-1-one is sourced from PubChem (CID 15828858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).