3-chlorohexane-1-sulfonyl chloride

C6H12Cl2O2S — CID 22111642

IUPAC3-chlorohexane-1-sulfonyl chloride
SMILESCCCC(Cl)CCS(=O)(=O)Cl
InChIInChI=1S/C6H12Cl2O2S/c1-2-3-6(7)4-5-11(8,9)10/h6H,2-5H2,1H3
InChIKeyIBXGVRBEOGFCRS-UHFFFAOYSA-N
MW219.13 g/mol
LogP2.35
Rot. Bonds5

About 3-chlorohexane-1-sulfonyl chloride

3-chlorohexane-1-sulfonyl chloride (PubChem CID 22111642) has the molecular formula C6H12Cl2O2S and a molecular weight of 219.13 g/mol. Its IUPAC name is 3-chlorohexane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-chlorohexane-1-sulfonyl chloride
PubChem CID22111642
Molecular FormulaC6H12Cl2O2S
Molecular Weight219.13 g/mol
Exact Mass217.99
IUPAC Name3-chlorohexane-1-sulfonyl chloride
SMILESCCCC(Cl)CCS(=O)(=O)Cl
InChIInChI=1S/C6H12Cl2O2S/c1-2-3-6(7)4-5-11(8,9)10/h6H,2-5H2,1H3
InChIKeyIBXGVRBEOGFCRS-UHFFFAOYSA-N
XLogP2.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chlorohexane-1-sulfonyl chloride 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 3-chlorohexane-1-sulfonyl chloride?
The IUPAC name of 3-chlorohexane-1-sulfonyl chloride (CID 22111642) is 3-chlorohexane-1-sulfonyl chloride.
What is the SMILES notation for 3-chlorohexane-1-sulfonyl chloride?
The canonical SMILES for 3-chlorohexane-1-sulfonyl chloride is CCCC(Cl)CCS(=O)(=O)Cl.
What is the InChIKey of 3-chlorohexane-1-sulfonyl chloride?
The InChIKey is IBXGVRBEOGFCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2O2S/c1-2-3-6(7)4-5-11(8,9)10/h6H,2-5H2,1H3.
What are the key properties of 3-chlorohexane-1-sulfonyl chloride?
3-chlorohexane-1-sulfonyl chloride has a molecular weight of 219.13 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorohexane-1-sulfonyl chloride is sourced from PubChem (CID 22111642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).