1-(cyclohepten-1-yl)hexane-1-sulfonic acid

C13H24O3S — CID 134994447

IUPAC1-(cyclohepten-1-yl)hexane-1-sulfonic acid
SMILESCCCCCC(C1=CCCCCC1)S(=O)(=O)O
InChIInChI=1S/C13H24O3S/c1-2-3-6-11-13(17(14,15)16)12-9-7-4-5-8-10-12/h9,13H,2-8,10-11H2,1H3,(H,14,15,16)
InChIKeyAICRPJPRGOOVMM-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.71
Rot. Bonds6

About 1-(cyclohepten-1-yl)hexane-1-sulfonic acid

1-(cyclohepten-1-yl)hexane-1-sulfonic acid (PubChem CID 134994447) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)hexane-1-sulfonic acid.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)hexane-1-sulfonic acid
PubChem CID134994447
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name1-(cyclohepten-1-yl)hexane-1-sulfonic acid
SMILESCCCCCC(C1=CCCCCC1)S(=O)(=O)O
InChIInChI=1S/C13H24O3S/c1-2-3-6-11-13(17(14,15)16)12-9-7-4-5-8-10-12/h9,13H,2-8,10-11H2,1H3,(H,14,15,16)
InChIKeyAICRPJPRGOOVMM-UHFFFAOYSA-N
XLogP3.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(cyclohepten-1-yl)hexane-1-sulfonic acid 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-(cyclohepten-1-yl)hexane-1-sulfonic acid?
The IUPAC name of 1-(cyclohepten-1-yl)hexane-1-sulfonic acid (CID 134994447) is 1-(cyclohepten-1-yl)hexane-1-sulfonic acid.
What is the SMILES notation for 1-(cyclohepten-1-yl)hexane-1-sulfonic acid?
The canonical SMILES for 1-(cyclohepten-1-yl)hexane-1-sulfonic acid is CCCCCC(C1=CCCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-(cyclohepten-1-yl)hexane-1-sulfonic acid?
The InChIKey is AICRPJPRGOOVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-2-3-6-11-13(17(14,15)16)12-9-7-4-5-8-10-12/h9,13H,2-8,10-11H2,1H3,(H,14,15,16).
What are the key properties of 1-(cyclohepten-1-yl)hexane-1-sulfonic acid?
1-(cyclohepten-1-yl)hexane-1-sulfonic acid has a molecular weight of 260.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)hexane-1-sulfonic acid is sourced from PubChem (CID 134994447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).