trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one

C13H16O3S — CID 11128783

IUPACtrans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one
SMILESCC[C@H]1CCC(=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O3S/c1-2-10-8-9-12(14)13(10)17(15,16)11-6-4-3-5-7-11/h3-7,10,13H,2,8-9H2,1H3/t10-,13+/m0/s1
InChIKeyKABLLOPKPDLYDS-GXFFZTMASA-N
MW252.33 g/mol
LogP2.22
Rot. Bonds3

About trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one

trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one (PubChem CID 11128783) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one
PubChem CID11128783
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nametrans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one
SMILESCC[C@H]1CCC(=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O3S/c1-2-10-8-9-12(14)13(10)17(15,16)11-6-4-3-5-7-11/h3-7,10,13H,2,8-9H2,1H3/t10-,13+/m0/s1
InChIKeyKABLLOPKPDLYDS-GXFFZTMASA-N
XLogP2.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)-3-phenylcyclopentan-1-one
CID 73191675
2-(benzenesulfonyl)-4-propylcyclohexan-1-amine
CID 62918050
(4R)-4-(benzenesulfonyl)azetidin-2-one
CID 51374299
(2S,3R,4R)-2-(benzenesulfonyl)-3,4-dihydroxycyclopentan-1-one
CID 101269410
(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one
CID 167093009
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
3-(benzenesulfonyl)cyclopentan-1-one
CID 64722631
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
(2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one
CID 54769202
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
(2-pentylcyclopropyl)sulfonylbenzene
CID 10467407
trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one
CID 101223012

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one?
The IUPAC name of trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one (CID 11128783) is trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one.
What is the SMILES notation for trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one?
The canonical SMILES for trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one is CC[C@H]1CCC(=O)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one?
The InChIKey is KABLLOPKPDLYDS-GXFFZTMASA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-10-8-9-12(14)13(10)17(15,16)11-6-4-3-5-7-11/h3-7,10,13H,2,8-9H2,1H3/t10-,13+/m0/s1.
What are the key properties of trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one?
trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one has a molecular weight of 252.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one is sourced from PubChem (CID 11128783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).