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

C13H14O3S — CID 11807077

IUPAC3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one
SMILESCC1=C(CS(=O)(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C13H14O3S/c1-10-11(7-8-13(10)14)9-17(15,16)12-5-3-2-4-6-12/h2-6H,7-9H2,1H3
InChIKeyHKKGQAXUHSPKPO-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.14
Rot. Bonds3

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

3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one (PubChem CID 11807077) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one
PubChem CID11807077
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one
SMILESCC1=C(CS(=O)(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C13H14O3S/c1-10-11(7-8-13(10)14)9-17(15,16)12-5-3-2-4-6-12/h2-6H,7-9H2,1H3
InChIKeyHKKGQAXUHSPKPO-UHFFFAOYSA-N
XLogP2.14
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one?
The IUPAC name of 3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one (CID 11807077) is 3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one is CC1=C(CS(=O)(=O)c2ccccc2)CCC1=O.
What is the InChIKey of 3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one?
The InChIKey is HKKGQAXUHSPKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-10-11(7-8-13(10)14)9-17(15,16)12-5-3-2-4-6-12/h2-6H,7-9H2,1H3.
What are the key properties of 3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one?
3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one has a molecular weight of 250.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 11807077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).