8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid

C27H40O4S — CID 58097503

IUPAC8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid
SMILESCC(CCCCCC(O)CCCCCC(C)(c1ccccc1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C27H40O4S/c1-23(24-16-8-4-9-17-24)15-7-3-12-20-26(28)21-13-6-14-22-27(2,32(29,30)31)25-18-10-5-11-19-25/h4-5,8-11,16-19,23,26,28H,3,6-7,12-15,20-22H2,1-2H3,(H,29,30,31)
InChIKeyCBTVHFKRVGDVRQ-UHFFFAOYSA-N
MW460.68 g/mol
LogP6.86
Rot. Bonds15

About 8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid

8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid (PubChem CID 58097503) has the molecular formula C27H40O4S and a molecular weight of 460.68 g/mol. Its IUPAC name is 8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid
PubChem CID58097503
Molecular FormulaC27H40O4S
Molecular Weight460.68 g/mol
Exact Mass460.26
IUPAC Name8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid
SMILESCC(CCCCCC(O)CCCCCC(C)(c1ccccc1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C27H40O4S/c1-23(24-16-8-4-9-17-24)15-7-3-12-20-26(28)21-13-6-14-22-27(2,32(29,30)31)25-18-10-5-11-19-25/h4-5,8-11,16-19,23,26,28H,3,6-7,12-15,20-22H2,1-2H3,(H,29,30,31)
InChIKeyCBTVHFKRVGDVRQ-UHFFFAOYSA-N
XLogP6.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid?
The IUPAC name of 8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid (CID 58097503) is 8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid.
What is the SMILES notation for 8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid?
The canonical SMILES for 8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid is CC(CCCCCC(O)CCCCCC(C)(c1ccccc1)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid?
The InChIKey is CBTVHFKRVGDVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4S/c1-23(24-16-8-4-9-17-24)15-7-3-12-20-26(28)21-13-6-14-22-27(2,32(29,30)31)25-18-10-5-11-19-25/h4-5,8-11,16-19,23,26,28H,3,6-7,12-15,20-22H2,1-2H3,(H,29,30,31).
What are the key properties of 8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid?
8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid has a molecular weight of 460.68 g/mol, XLogP of 6.86, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid is sourced from PubChem (CID 58097503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).