4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid

C15H23ClO4S — CID 88840035

IUPAC4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.OC1CCC(c2ccccc2Cl)CC1
InChIInChI=1S/C12H15ClO.C3H8O3S/c13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9;1-2-3-7(4,5)6/h1-4,9-10,14H,5-8H2;2-3H2,1H3,(H,4,5,6)
InChIKeyONYNISNENFHBFB-UHFFFAOYSA-N
MW334.87 g/mol
LogP3.64
Rot. Bonds3

About 4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid

4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid (PubChem CID 88840035) has the molecular formula C15H23ClO4S and a molecular weight of 334.87 g/mol. Its IUPAC name is 4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid
PubChem CID88840035
Molecular FormulaC15H23ClO4S
Molecular Weight334.87 g/mol
Exact Mass334.10
IUPAC Name4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.OC1CCC(c2ccccc2Cl)CC1
InChIInChI=1S/C12H15ClO.C3H8O3S/c13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9;1-2-3-7(4,5)6/h1-4,9-10,14H,5-8H2;2-3H2,1H3,(H,4,5,6)
InChIKeyONYNISNENFHBFB-UHFFFAOYSA-N
XLogP3.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid?
The IUPAC name of 4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid (CID 88840035) is 4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid.
What is the SMILES notation for 4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid?
The canonical SMILES for 4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid is CCCS(=O)(=O)O.OC1CCC(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid?
The InChIKey is ONYNISNENFHBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO.C3H8O3S/c13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9;1-2-3-7(4,5)6/h1-4,9-10,14H,5-8H2;2-3H2,1H3,(H,4,5,6).
What are the key properties of 4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid?
4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid has a molecular weight of 334.87 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)cyclohexan-1-ol;propane-1-sulfonic acid is sourced from PubChem (CID 88840035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).