(4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium

C38H73O5PS — CID 69246963

IUPAC(4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([O-])Oc1ccc(O)cc1
InChIInChI=1S/C32H68P.C6H6O5S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;7-5-1-3-6(4-2-5)11-12(8,9)10/h5-32H2,1-4H3;1-4,7H,(H,8,9,10)/q+1;/p-1
InChIKeyCSFAFKKNWCQOOY-UHFFFAOYSA-M
MW673.04 g/mol
LogP12.68
Rot. Bonds30

About (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium

(4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium (PubChem CID 69246963) has the molecular formula C38H73O5PS and a molecular weight of 673.04 g/mol. Its IUPAC name is (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium.

Molecular Properties

Compound Name(4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium
PubChem CID69246963
Molecular FormulaC38H73O5PS
Molecular Weight673.04 g/mol
Exact Mass672.49
IUPAC Name(4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([O-])Oc1ccc(O)cc1
InChIInChI=1S/C32H68P.C6H6O5S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;7-5-1-3-6(4-2-5)11-12(8,9)10/h5-32H2,1-4H3;1-4,7H,(H,8,9,10)/q+1;/p-1
InChIKeyCSFAFKKNWCQOOY-UHFFFAOYSA-M
XLogP12.68
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.04
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenol;trihexyl(tetradecyl)phosphanium
CID 139300494
(4-butylphenyl) sulfate
CID 59815367
methanesulfonate;tributyl(octyl)phosphanium
CID 87573493
methanesulfonate;tributyl(hexadecyl)phosphanium
CID 86070660
2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium
CID 158846736
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
4-pentylsulfonylphenol
CID 67000666
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
4-octadecoxyphenol
CID 22179059
4-trioctylphosphaniumylbutane-1-sulfonate
CID 172738171
butane-1-sulfonate;trihexyl(tetradecyl)phosphanium
CID 122436788
4-[3-(dihexylamino)-1-[3-(dihexylamino)propoxy]propoxy]phenol
CID 139956478

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium?
The IUPAC name of (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium (CID 69246963) is (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium.
What is the SMILES notation for (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium?
The canonical SMILES for (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium is CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([O-])Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium?
The InChIKey is CSFAFKKNWCQOOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68P.C6H6O5S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;7-5-1-3-6(4-2-5)11-12(8,9)10/h5-32H2,1-4H3;1-4,7H,(H,8,9,10)/q+1;/p-1.
What are the key properties of (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium?
(4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium has a molecular weight of 673.04 g/mol, XLogP of 12.68, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium is sourced from PubChem (CID 69246963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).