1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane

C17H35ClO2S — CID 151091134

IUPAC1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane
SMILESCCCCCCCCCC(C)(C)CCCS(=O)(=O)CCCl
InChIInChI=1S/C17H35ClO2S/c1-4-5-6-7-8-9-10-12-17(2,3)13-11-15-21(19,20)16-14-18/h4-16H2,1-3H3
InChIKeyMMDPUHNBBMAYRZ-UHFFFAOYSA-N
MW338.99 g/mol
LogP5.59
Rot. Bonds14

About 1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane

1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane (PubChem CID 151091134) has the molecular formula C17H35ClO2S and a molecular weight of 338.99 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane
PubChem CID151091134
Molecular FormulaC17H35ClO2S
Molecular Weight338.99 g/mol
Exact Mass338.20
IUPAC Name1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane
SMILESCCCCCCCCCC(C)(C)CCCS(=O)(=O)CCCl
InChIInChI=1S/C17H35ClO2S/c1-4-5-6-7-8-9-10-12-17(2,3)13-11-15-21(19,20)16-14-18/h4-16H2,1-3H3
InChIKeyMMDPUHNBBMAYRZ-UHFFFAOYSA-N
XLogP5.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.99
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane 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-(2-chloroethylsulfonyl)-4,4-dimethyltridecane?
The IUPAC name of 1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane (CID 151091134) is 1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane is CCCCCCCCCC(C)(C)CCCS(=O)(=O)CCCl.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane?
The InChIKey is MMDPUHNBBMAYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35ClO2S/c1-4-5-6-7-8-9-10-12-17(2,3)13-11-15-21(19,20)16-14-18/h4-16H2,1-3H3.
What are the key properties of 1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane?
1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane has a molecular weight of 338.99 g/mol, XLogP of 5.59, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-4,4-dimethyltridecane is sourced from PubChem (CID 151091134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).