1-(benzenesulfonyl)tridecan-2-one

C19H30O3S — CID 11067731

IUPAC1-(benzenesulfonyl)tridecan-2-one
SMILESCCCCCCCCCCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O3S/c1-2-3-4-5-6-7-8-9-11-14-18(20)17-23(21,22)19-15-12-10-13-16-19/h10,12-13,15-16H,2-9,11,14,17H2,1H3
InChIKeyCBOSSCMQBGRUJM-UHFFFAOYSA-N
MW338.51 g/mol
LogP4.95
Rot. Bonds13

About 1-(benzenesulfonyl)tridecan-2-one

1-(benzenesulfonyl)tridecan-2-one (PubChem CID 11067731) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)tridecan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)tridecan-2-one
PubChem CID11067731
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Name1-(benzenesulfonyl)tridecan-2-one
SMILESCCCCCCCCCCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O3S/c1-2-3-4-5-6-7-8-9-11-14-18(20)17-23(21,22)19-15-12-10-13-16-19/h10,12-13,15-16H,2-9,11,14,17H2,1H3
InChIKeyCBOSSCMQBGRUJM-UHFFFAOYSA-N
XLogP4.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)tridecan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)tridecan-2-one?
The IUPAC name of 1-(benzenesulfonyl)tridecan-2-one (CID 11067731) is 1-(benzenesulfonyl)tridecan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)tridecan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)tridecan-2-one is CCCCCCCCCCCC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)tridecan-2-one?
The InChIKey is CBOSSCMQBGRUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3S/c1-2-3-4-5-6-7-8-9-11-14-18(20)17-23(21,22)19-15-12-10-13-16-19/h10,12-13,15-16H,2-9,11,14,17H2,1H3.
What are the key properties of 1-(benzenesulfonyl)tridecan-2-one?
1-(benzenesulfonyl)tridecan-2-one has a molecular weight of 338.51 g/mol, XLogP of 4.95, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)tridecan-2-one is sourced from PubChem (CID 11067731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).