trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one

C15H20O4S — CID 10913476

IUPACtrans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one
SMILESCOCC[C@]1(C)CCC(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-15(10-11-19-2)9-8-13(16)14(15)20(17,18)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyPEYQGXKRLKZQFE-CABCVRRESA-N
MW296.39 g/mol
LogP2.23
Rot. Bonds5

About trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one

trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one (PubChem CID 10913476) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one
PubChem CID10913476
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Nametrans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one
SMILESCOCC[C@]1(C)CCC(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-15(10-11-19-2)9-8-13(16)14(15)20(17,18)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyPEYQGXKRLKZQFE-CABCVRRESA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxy-5,5-dimethyl-2-[(phenylsulfonyl)methyl]-2-cyclohexen-1-one
CID 1486427
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
Methyl 2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclopentyl)acetate
CID 67266948
Methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclopentyl)acetate
CID 67267346
Methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
CID 134203546
Methyl 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylate
CID 134203548
1-(1-Methylcyclobutyl)-3-(phenylsulfonyl)-2-propanone
CID 10901549
trans-(2S,3R)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one
CID 11118553
5-(Benzenesulfonyl)-6-tert-butyloxan-2-one
CID 14291365
methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate
CID 102238796
cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one
CID 102484999

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one?
The IUPAC name of trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one (CID 10913476) is trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one?
The canonical SMILES for trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one is COCC[C@]1(C)CCC(=O)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one?
The InChIKey is PEYQGXKRLKZQFE-CABCVRRESA-N. The full InChI is InChI=1S/C15H20O4S/c1-15(10-11-19-2)9-8-13(16)14(15)20(17,18)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one?
trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one has a molecular weight of 296.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one is sourced from PubChem (CID 10913476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).