(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate

C22H38O4S — CID 101326896

IUPAC(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCS(=O)(=O)Oc1cc(C)cc(O)c1
InChIInChI=1S/C22H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27(24,25)26-22-18-20(2)17-21(23)19-22/h17-19,23H,3-16H2,1-2H3
InChIKeyXDMLLJWSHBXTJB-UHFFFAOYSA-N
MW398.61 g/mol
LogP6.50
Rot. Bonds16

About (3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate

(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate (PubChem CID 101326896) has the molecular formula C22H38O4S and a molecular weight of 398.61 g/mol. Its IUPAC name is (3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate.

Molecular Properties

Compound Name(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
PubChem CID101326896
Molecular FormulaC22H38O4S
Molecular Weight398.61 g/mol
Exact Mass398.25
IUPAC Name(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCS(=O)(=O)Oc1cc(C)cc(O)c1
InChIInChI=1S/C22H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27(24,25)26-22-18-20(2)17-21(23)19-22/h17-19,23H,3-16H2,1-2H3
InChIKeyXDMLLJWSHBXTJB-UHFFFAOYSA-N
XLogP6.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate?
The IUPAC name of (3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate (CID 101326896) is (3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate.
What is the SMILES notation for (3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate?
The canonical SMILES for (3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate is CCCCCCCCCCCCCCCS(=O)(=O)Oc1cc(C)cc(O)c1.
What is the InChIKey of (3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate?
The InChIKey is XDMLLJWSHBXTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27(24,25)26-22-18-20(2)17-21(23)19-22/h17-19,23H,3-16H2,1-2H3.
What are the key properties of (3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate?
(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate has a molecular weight of 398.61 g/mol, XLogP of 6.50, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate is sourced from PubChem (CID 101326896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).