3-(benzenesulfonyl)cyclohexan-1-one

C12H14O3S — CID 12842290

IUPAC3-(benzenesulfonyl)cyclohexan-1-one
SMILESO=C1CCCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H14O3S/c13-10-5-4-8-12(9-10)16(14,15)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-9H2
InChIKeyBXKSAMBHWAXWHU-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.97
Rot. Bonds2

About 3-(benzenesulfonyl)cyclohexan-1-one

3-(benzenesulfonyl)cyclohexan-1-one (PubChem CID 12842290) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(benzenesulfonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)cyclohexan-1-one
PubChem CID12842290
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name3-(benzenesulfonyl)cyclohexan-1-one
SMILESO=C1CCCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H14O3S/c13-10-5-4-8-12(9-10)16(14,15)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-9H2
InChIKeyBXKSAMBHWAXWHU-UHFFFAOYSA-N
XLogP1.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)cyclohexan-1-one?
The IUPAC name of 3-(benzenesulfonyl)cyclohexan-1-one (CID 12842290) is 3-(benzenesulfonyl)cyclohexan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)cyclohexan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)cyclohexan-1-one is O=C1CCCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)cyclohexan-1-one?
The InChIKey is BXKSAMBHWAXWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c13-10-5-4-8-12(9-10)16(14,15)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-9H2.
What are the key properties of 3-(benzenesulfonyl)cyclohexan-1-one?
3-(benzenesulfonyl)cyclohexan-1-one has a molecular weight of 238.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)cyclohexan-1-one is sourced from PubChem (CID 12842290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).