2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid

C15H23O3PS — CID 130332339

IUPAC2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid
SMILESCC(C)P(c1ccccc1S(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C15H23O3PS/c1-12(2)19(13-8-4-3-5-9-13)14-10-6-7-11-15(14)20(16,17)18/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,16,17,18)
InChIKeyOAGHAZVJVWSBRO-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.78
Rot. Bonds4

About 2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid

2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid (PubChem CID 130332339) has the molecular formula C15H23O3PS and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid
PubChem CID130332339
Molecular FormulaC15H23O3PS
Molecular Weight314.39 g/mol
Exact Mass314.11
IUPAC Name2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid
SMILESCC(C)P(c1ccccc1S(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C15H23O3PS/c1-12(2)19(13-8-4-3-5-9-13)14-10-6-7-11-15(14)20(16,17)18/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,16,17,18)
InChIKeyOAGHAZVJVWSBRO-UHFFFAOYSA-N
XLogP3.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid?
The IUPAC name of 2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid (CID 130332339) is 2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid.
What is the SMILES notation for 2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid?
The canonical SMILES for 2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid is CC(C)P(c1ccccc1S(=O)(=O)O)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid?
The InChIKey is OAGHAZVJVWSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O3PS/c1-12(2)19(13-8-4-3-5-9-13)14-10-6-7-11-15(14)20(16,17)18/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid?
2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid has a molecular weight of 314.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid is sourced from PubChem (CID 130332339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).