2-cyclohexylbenzenesulfonic acid

C12H16O3S — CID 14574322

IUPAC2-cyclohexylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C1CCCCC1
InChIInChI=1S/C12H16O3S/c13-16(14,15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,13,14,15)
InChIKeyCMGPPGOUOGYCGD-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.98
Rot. Bonds2

About 2-cyclohexylbenzenesulfonic acid

2-cyclohexylbenzenesulfonic acid (PubChem CID 14574322) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-cyclohexylbenzenesulfonic acid.

Molecular Properties

Compound Name2-cyclohexylbenzenesulfonic acid
PubChem CID14574322
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-cyclohexylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C1CCCCC1
InChIInChI=1S/C12H16O3S/c13-16(14,15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,13,14,15)
InChIKeyCMGPPGOUOGYCGD-UHFFFAOYSA-N
XLogP2.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-cyclohexylbenzenesulfonic acid?
The IUPAC name of 2-cyclohexylbenzenesulfonic acid (CID 14574322) is 2-cyclohexylbenzenesulfonic acid.
What is the SMILES notation for 2-cyclohexylbenzenesulfonic acid?
The canonical SMILES for 2-cyclohexylbenzenesulfonic acid is O=S(=O)(O)c1ccccc1C1CCCCC1.
What is the InChIKey of 2-cyclohexylbenzenesulfonic acid?
The InChIKey is CMGPPGOUOGYCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c13-16(14,15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,13,14,15).
What are the key properties of 2-cyclohexylbenzenesulfonic acid?
2-cyclohexylbenzenesulfonic acid has a molecular weight of 240.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylbenzenesulfonic acid is sourced from PubChem (CID 14574322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).