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

C12H12O4S — CID 86164346

IUPAC2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one
SMILESO=C1CCC(O)=C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O4S/c13-11-6-7-12(14)10(11)8-17(15,16)9-4-2-1-3-5-9/h1-5,13H,6-8H2
InChIKeyXAQBCSBNUOYAKH-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.64
Rot. Bonds3

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

2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one (PubChem CID 86164346) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one
PubChem CID86164346
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one
SMILESO=C1CCC(O)=C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O4S/c13-11-6-7-12(14)10(11)8-17(15,16)9-4-2-1-3-5-9/h1-5,13H,6-8H2
InChIKeyXAQBCSBNUOYAKH-UHFFFAOYSA-N
XLogP1.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Hydroxy-5,5-dimethyl-2-[(phenylsulfonyl)methyl]-2-cyclohexen-1-one
CID 1486427
1-(1,1-Dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone
CID 10934465
2-Cyclopenten-1-one, 2-methyl-3-[(phenylsulfonyl)methyl]-
CID 11807077
1-(1,1-Dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one
CID 10085945
1-(1,1-Dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one
CID 11000511
2-(Benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one
CID 86164356
2-(benzenesulfonylmethyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
CID 101649937
3-Hydroxy-2-phenylsulfonyl-2-cyclopentenone
CID 129742696
2-(Benzenesulfonyl)-6-hydroxyheptan-3-one
CID 134864980
3-(Benzenesulfonylmethyl)cyclopent-2-en-1-one
CID 135016469
3-(Benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 7075415
4-(Benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione
CID 167600017

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one (CID 86164346) is 2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one is O=C1CCC(O)=C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one?
The InChIKey is XAQBCSBNUOYAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c13-11-6-7-12(14)10(11)8-17(15,16)9-4-2-1-3-5-9/h1-5,13H,6-8H2.
What are the key properties of 2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one?
2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one has a molecular weight of 252.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 86164346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).