(1-phenylcyclohexyl) hydrogen sulfate

C12H16O4S — CID 87154592

IUPAC(1-phenylcyclohexyl) hydrogen sulfate
SMILESO=S(=O)(O)OC1(c2ccccc2)CCCCC1
InChIInChI=1S/C12H16O4S/c13-17(14,15)16-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14,15)
InChIKeySOCIUEXQBXGDDW-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.67
Rot. Bonds3

About (1-phenylcyclohexyl) hydrogen sulfate

(1-phenylcyclohexyl) hydrogen sulfate (PubChem CID 87154592) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is (1-phenylcyclohexyl) hydrogen sulfate.

Molecular Properties

Compound Name(1-phenylcyclohexyl) hydrogen sulfate
PubChem CID87154592
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name(1-phenylcyclohexyl) hydrogen sulfate
SMILESO=S(=O)(O)OC1(c2ccccc2)CCCCC1
InChIInChI=1S/C12H16O4S/c13-17(14,15)16-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14,15)
InChIKeySOCIUEXQBXGDDW-UHFFFAOYSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-phenylcyclohexyl) hydrogen sulfate?
The IUPAC name of (1-phenylcyclohexyl) hydrogen sulfate (CID 87154592) is (1-phenylcyclohexyl) hydrogen sulfate.
What is the SMILES notation for (1-phenylcyclohexyl) hydrogen sulfate?
The canonical SMILES for (1-phenylcyclohexyl) hydrogen sulfate is O=S(=O)(O)OC1(c2ccccc2)CCCCC1.
What is the InChIKey of (1-phenylcyclohexyl) hydrogen sulfate?
The InChIKey is SOCIUEXQBXGDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-17(14,15)16-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14,15).
What are the key properties of (1-phenylcyclohexyl) hydrogen sulfate?
(1-phenylcyclohexyl) hydrogen sulfate has a molecular weight of 256.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylcyclohexyl) hydrogen sulfate is sourced from PubChem (CID 87154592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).