4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid

C12H22O4S — CID 4550597

IUPAC4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1(O)CCC(C2CCCCC2)CC1
InChIInChI=1S/C12H22O4S/c13-12(17(14,15)16)8-6-11(7-9-12)10-4-2-1-3-5-10/h10-11,13H,1-9H2,(H,14,15,16)
InChIKeyMEGJNIYMHCDCRM-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.33
Rot. Bonds2

About 4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid

4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid (PubChem CID 4550597) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid
PubChem CID4550597
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1(O)CCC(C2CCCCC2)CC1
InChIInChI=1S/C12H22O4S/c13-12(17(14,15)16)8-6-11(7-9-12)10-4-2-1-3-5-10/h10-11,13H,1-9H2,(H,14,15,16)
InChIKeyMEGJNIYMHCDCRM-UHFFFAOYSA-N
XLogP2.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-1-hydroxycyclohexane-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 4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid?
The IUPAC name of 4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid (CID 4550597) is 4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid.
What is the SMILES notation for 4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid?
The canonical SMILES for 4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid is O=S(=O)(O)C1(O)CCC(C2CCCCC2)CC1.
What is the InChIKey of 4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid?
The InChIKey is MEGJNIYMHCDCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c13-12(17(14,15)16)8-6-11(7-9-12)10-4-2-1-3-5-10/h10-11,13H,1-9H2,(H,14,15,16).
What are the key properties of 4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid?
4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid has a molecular weight of 262.37 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid is sourced from PubChem (CID 4550597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).