6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride

C14H27ClO3S — CID 64738338

IUPAC6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride
SMILESCC1CCC(OCCCCCCS(=O)(=O)Cl)CC1C
InChIInChI=1S/C14H27ClO3S/c1-12-7-8-14(11-13(12)2)18-9-5-3-4-6-10-19(15,16)17/h12-14H,3-11H2,1-2H3
InChIKeyOOFNIXXDSHSIEE-UHFFFAOYSA-N
MW310.89 g/mol
LogP3.96
Rot. Bonds8

About 6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride

6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride (PubChem CID 64738338) has the molecular formula C14H27ClO3S and a molecular weight of 310.89 g/mol. Its IUPAC name is 6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride.

Molecular Properties

Compound Name6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride
PubChem CID64738338
Molecular FormulaC14H27ClO3S
Molecular Weight310.89 g/mol
Exact Mass310.14
IUPAC Name6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride
SMILESCC1CCC(OCCCCCCS(=O)(=O)Cl)CC1C
InChIInChI=1S/C14H27ClO3S/c1-12-7-8-14(11-13(12)2)18-9-5-3-4-6-10-19(15,16)17/h12-14H,3-11H2,1-2H3
InChIKeyOOFNIXXDSHSIEE-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3,4-dimethylcyclohexyl)oxyhexane-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 6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride?
The IUPAC name of 6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride (CID 64738338) is 6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride.
What is the SMILES notation for 6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride?
The canonical SMILES for 6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride is CC1CCC(OCCCCCCS(=O)(=O)Cl)CC1C.
What is the InChIKey of 6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride?
The InChIKey is OOFNIXXDSHSIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClO3S/c1-12-7-8-14(11-13(12)2)18-9-5-3-4-6-10-19(15,16)17/h12-14H,3-11H2,1-2H3.
What are the key properties of 6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride?
6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride has a molecular weight of 310.89 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride is sourced from PubChem (CID 64738338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).