4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid

C26H37O3PS — CID 58174769

IUPAC4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2CCC(P(C3CC4CCC3C4)C3CC4CCC3C4)CC2)cc1
InChIInChI=1S/C26H37O3PS/c27-31(28,29)24-11-7-20(8-12-24)19-5-9-23(10-6-19)30(25-15-17-1-3-21(25)13-17)26-16-18-2-4-22(26)14-18/h7-8,11-12,17-19,21-23,25-26H,1-6,9-10,13-16H2,(H,27,28,29)
InChIKeyCUBAHIYSMJBSMZ-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.82
Rot. Bonds5

About 4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid

4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid (PubChem CID 58174769) has the molecular formula C26H37O3PS and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid
PubChem CID58174769
Molecular FormulaC26H37O3PS
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC Name4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2CCC(P(C3CC4CCC3C4)C3CC4CCC3C4)CC2)cc1
InChIInChI=1S/C26H37O3PS/c27-31(28,29)24-11-7-20(8-12-24)19-5-9-23(10-6-19)30(25-15-17-1-3-21(25)13-17)26-16-18-2-4-22(26)14-18/h7-8,11-12,17-19,21-23,25-26H,1-6,9-10,13-16H2,(H,27,28,29)
InChIKeyCUBAHIYSMJBSMZ-UHFFFAOYSA-N
XLogP6.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.82
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 4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid?
The IUPAC name of 4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid (CID 58174769) is 4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(C2CCC(P(C3CC4CCC3C4)C3CC4CCC3C4)CC2)cc1.
What is the InChIKey of 4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid?
The InChIKey is CUBAHIYSMJBSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37O3PS/c27-31(28,29)24-11-7-20(8-12-24)19-5-9-23(10-6-19)30(25-15-17-1-3-21(25)13-17)26-16-18-2-4-22(26)14-18/h7-8,11-12,17-19,21-23,25-26H,1-6,9-10,13-16H2,(H,27,28,29).
What are the key properties of 4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid?
4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid has a molecular weight of 460.62 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid is sourced from PubChem (CID 58174769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).