1-hydroxy-2-phenylcyclohexane-1-sulfonic acid

C12H16O4S — CID 103574511

IUPAC1-hydroxy-2-phenylcyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1(O)CCCCC1c1ccccc1
InChIInChI=1S/C12H16O4S/c13-12(17(14,15)16)9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11,13H,4-5,8-9H2,(H,14,15,16)
InChIKeyXREVVMVWLGHZDE-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.92
Rot. Bonds2

About 1-hydroxy-2-phenylcyclohexane-1-sulfonic acid

1-hydroxy-2-phenylcyclohexane-1-sulfonic acid (PubChem CID 103574511) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-hydroxy-2-phenylcyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-phenylcyclohexane-1-sulfonic acid
PubChem CID103574511
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name1-hydroxy-2-phenylcyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1(O)CCCCC1c1ccccc1
InChIInChI=1S/C12H16O4S/c13-12(17(14,15)16)9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11,13H,4-5,8-9H2,(H,14,15,16)
InChIKeyXREVVMVWLGHZDE-UHFFFAOYSA-N
XLogP1.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.92
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 1-hydroxy-2-phenylcyclohexane-1-sulfonic acid?
The IUPAC name of 1-hydroxy-2-phenylcyclohexane-1-sulfonic acid (CID 103574511) is 1-hydroxy-2-phenylcyclohexane-1-sulfonic acid.
What is the SMILES notation for 1-hydroxy-2-phenylcyclohexane-1-sulfonic acid?
The canonical SMILES for 1-hydroxy-2-phenylcyclohexane-1-sulfonic acid is O=S(=O)(O)C1(O)CCCCC1c1ccccc1.
What is the InChIKey of 1-hydroxy-2-phenylcyclohexane-1-sulfonic acid?
The InChIKey is XREVVMVWLGHZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-12(17(14,15)16)9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11,13H,4-5,8-9H2,(H,14,15,16).
What are the key properties of 1-hydroxy-2-phenylcyclohexane-1-sulfonic acid?
1-hydroxy-2-phenylcyclohexane-1-sulfonic acid has a molecular weight of 256.32 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-phenylcyclohexane-1-sulfonic acid is sourced from PubChem (CID 103574511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).