2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate

C13H15O3S- — CID 174757997

IUPAC2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate
SMILESO=CC(c1ccccc1S(=O)[O-])C1CCCC1
InChIInChI=1S/C13H16O3S/c14-9-12(10-5-1-2-6-10)11-7-3-4-8-13(11)17(15)16/h3-4,7-10,12H,1-2,5-6H2,(H,15,16)/p-1
InChIKeyBBUYMMBQXJUECB-UHFFFAOYSA-M
MW251.33 g/mol
LogP2.40
Rot. Bonds4

About 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate

2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate (PubChem CID 174757997) has the molecular formula C13H15O3S- and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate.

Molecular Properties

Compound Name2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate
PubChem CID174757997
Molecular FormulaC13H15O3S-
Molecular Weight251.33 g/mol
Exact Mass251.07
IUPAC Name2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate
SMILESO=CC(c1ccccc1S(=O)[O-])C1CCCC1
InChIInChI=1S/C13H16O3S/c14-9-12(10-5-1-2-6-10)11-7-3-4-8-13(11)17(15)16/h3-4,7-10,12H,1-2,5-6H2,(H,15,16)/p-1
InChIKeyBBUYMMBQXJUECB-UHFFFAOYSA-M
XLogP2.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate 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

2-(2-chlorophenyl)-2-cyclohexylacetaldehyde
CID 105498571
2-(2-chlorophenyl)-2-piperidin-4-ylacetaldehyde
CID 105499900
2-(2-methylphenyl)-2-piperidin-3-ylacetaldehyde
CID 105471536
2-(4-chlorophenyl)-2-cyclopentylacetaldehyde
CID 102576146
2-cyclopentyl-2-(4-fluorophenyl)acetaldehyde
CID 105458969
(2S)-2-cyclopentyl-2-(2,3-dichloro-4-methoxyphenyl)acetaldehyde
CID 155391344
2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate
CID 174588475
2-phenyl-2-piperidin-4-ylacetaldehyde;hydrochloride
CID 88699147
2-cyclopentyl-2-(3,4-dichlorophenyl)acetaldehyde
CID 87324074
2-(4-bromophenyl)-2-cyclobutylacetaldehyde
CID 115047072
2-(2-fluorophenyl)-2-(oxolan-3-yl)acetaldehyde
CID 105461575
2-(3-oxocyclohexyl)-2-phenylacetaldehyde
CID 87427545

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate?
The IUPAC name of 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate (CID 174757997) is 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate.
What is the SMILES notation for 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate?
The canonical SMILES for 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate is O=CC(c1ccccc1S(=O)[O-])C1CCCC1.
What is the InChIKey of 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate?
The InChIKey is BBUYMMBQXJUECB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O3S/c14-9-12(10-5-1-2-6-10)11-7-3-4-8-13(11)17(15)16/h3-4,7-10,12H,1-2,5-6H2,(H,15,16)/p-1.
What are the key properties of 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate?
2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate has a molecular weight of 251.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate is sourced from PubChem (CID 174757997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).