2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one

C13H14O3S — CID 68865074

IUPAC2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one
SMILESCC1C=C(S(=O)(=O)c2ccccc2)C(=O)CC1
InChIInChI=1S/C13H14O3S/c1-10-7-8-12(14)13(9-10)17(15,16)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyBYXWVPWPXSGCGB-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.34
Rot. Bonds2

About 2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one

2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one (PubChem CID 68865074) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one
PubChem CID68865074
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one
SMILESCC1C=C(S(=O)(=O)c2ccccc2)C(=O)CC1
InChIInChI=1S/C13H14O3S/c1-10-7-8-12(14)13(9-10)17(15,16)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyBYXWVPWPXSGCGB-UHFFFAOYSA-N
XLogP2.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one?
The IUPAC name of 2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one (CID 68865074) is 2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one is CC1C=C(S(=O)(=O)c2ccccc2)C(=O)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one?
The InChIKey is BYXWVPWPXSGCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-10-7-8-12(14)13(9-10)17(15,16)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one?
2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one has a molecular weight of 250.32 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 68865074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).