(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one

C13H16O3S — CID 167093009

IUPAC(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one
SMILESC[C@@H]1CCC(S(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C13H16O3S/c1-10-7-8-12(9-13(10)14)17(15,16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12?/m1/s1
InChIKeyDCVUNFLYIOBLFF-RWANSRKNSA-N
MW252.34 g/mol
LogP2.22
Rot. Bonds2

About (2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one

(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one (PubChem CID 167093009) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is (2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one
PubChem CID167093009
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one
SMILESC[C@@H]1CCC(S(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C13H16O3S/c1-10-7-8-12(9-13(10)14)17(15,16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12?/m1/s1
InChIKeyDCVUNFLYIOBLFF-RWANSRKNSA-N
XLogP2.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one
CID 101223012
3-(benzenesulfonyl)cyclopentan-1-one
CID 64722631
(3-methylcyclohex-3-en-1-yl)sulfonylbenzene
CID 13330028
(4R)-4-(benzenesulfonyl)azetidin-2-one
CID 51374299
3-(benzenesulfonyl)-N-ethylcyclopentan-1-amine
CID 64722834
(1R,5R)-3-(benzenesulfonyl)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 98193012
8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione
CID 16742334
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
(3-methyl-5-methylidenecyclohex-3-en-1-yl)sulfonylbenzene
CID 164999855
3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
CID 115049970

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one?
The IUPAC name of (2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one (CID 167093009) is (2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one.
What is the SMILES notation for (2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one?
The canonical SMILES for (2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one is C[C@@H]1CCC(S(=O)(=O)c2ccccc2)CC1=O.
What is the InChIKey of (2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one?
The InChIKey is DCVUNFLYIOBLFF-RWANSRKNSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10-7-8-12(9-13(10)14)17(15,16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12?/m1/s1.
What are the key properties of (2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one?
(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one has a molecular weight of 252.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one is sourced from PubChem (CID 167093009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).