cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one

C14H18O3S — CID 102484999

IUPACcis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one
SMILESCC(C)[C@@H]1CCC(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O3S/c1-10(2)12-8-9-13(15)14(12)18(16,17)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyKUYUOGPZYHUDMA-JSGCOSHPSA-N
MW266.36 g/mol
LogP2.46
Rot. Bonds3

About cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one

cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one (PubChem CID 102484999) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one
PubChem CID102484999
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namecis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one
SMILESCC(C)[C@@H]1CCC(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O3S/c1-10(2)12-8-9-13(15)14(12)18(16,17)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyKUYUOGPZYHUDMA-JSGCOSHPSA-N
XLogP2.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 1486429
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
2-(4-Methylbenzenesulfonyl)cyclohexan-1-one
CID 3333809
2-Methyl-3-(phenylsulfanyl)cyclopentan-1-one
CID 64904469
3-(((4-Fluorophenyl)sulfonyl)methyl)cyclopentan-1-one
CID 134820878
2-(2,2-Bis-benzenesulfonyl-ethyl)-cyclopentanone
CID 555498
2-[(3Z)-4-(phenylsulfanyl)-3-butenyl]cyclopentanone
CID 10037582
2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one
CID 10264704
Cyclohexanone, 2-[(4-methylphenyl)sulfinyl]-
CID 10331683
trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one
CID 10913476
(E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one
CID 10968413
2-[(Z)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one
CID 11777502

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one?
The IUPAC name of cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one (CID 102484999) is cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one?
The canonical SMILES for cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one is CC(C)[C@@H]1CCC(=O)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one?
The InChIKey is KUYUOGPZYHUDMA-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(2)12-8-9-13(15)14(12)18(16,17)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one?
cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one has a molecular weight of 266.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopentan-1-one is sourced from PubChem (CID 102484999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).