(2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one

C15H20O4S — CID 54769202

IUPAC(2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one
SMILESCCC[C@@H]1CC(=O)[C@](C)(O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-3-7-11-10-13(16)15(2,17)14(11)20(18,19)12-8-5-4-6-9-12/h4-6,8-9,11,14,17H,3,7,10H2,1-2H3/t11-,14+,15+/m1/s1
InChIKeyOEXPHAJWMRADJE-UGFHNGPFSA-N
MW296.39 g/mol
LogP1.97
Rot. Bonds4

About (2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one

(2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one (PubChem CID 54769202) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one.

Molecular Properties

Compound Name(2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one
PubChem CID54769202
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one
SMILESCCC[C@@H]1CC(=O)[C@](C)(O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-3-7-11-10-13(16)15(2,17)14(11)20(18,19)12-8-5-4-6-9-12/h4-6,8-9,11,14,17H,3,7,10H2,1-2H3/t11-,14+,15+/m1/s1
InChIKeyOEXPHAJWMRADJE-UGFHNGPFSA-N
XLogP1.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one?
The IUPAC name of (2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one (CID 54769202) is (2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one.
What is the SMILES notation for (2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one?
The canonical SMILES for (2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one is CCC[C@@H]1CC(=O)[C@](C)(O)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one?
The InChIKey is OEXPHAJWMRADJE-UGFHNGPFSA-N. The full InChI is InChI=1S/C15H20O4S/c1-3-7-11-10-13(16)15(2,17)14(11)20(18,19)12-8-5-4-6-9-12/h4-6,8-9,11,14,17H,3,7,10H2,1-2H3/t11-,14+,15+/m1/s1.
What are the key properties of (2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one?
(2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one has a molecular weight of 296.39 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-(benzenesulfonyl)-2-hydroxy-2-methyl-4-propylcyclopentan-1-one is sourced from PubChem (CID 54769202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).