(4-butylphenyl) sulfate

C10H13O4S- — CID 59815367

IUPAC(4-butylphenyl) sulfate
SMILESCCCCc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C10H14O4S/c1-2-3-4-9-5-7-10(8-6-9)14-15(11,12)13/h5-8H,2-4H2,1H3,(H,11,12,13)/p-1
InChIKeyAVWZRFARBSWALL-UHFFFAOYSA-M
MW229.28 g/mol
LogP1.87
Rot. Bonds5

About (4-butylphenyl) sulfate

(4-butylphenyl) sulfate (PubChem CID 59815367) has the molecular formula C10H13O4S- and a molecular weight of 229.28 g/mol. Its IUPAC name is (4-butylphenyl) sulfate.

Molecular Properties

Compound Name(4-butylphenyl) sulfate
PubChem CID59815367
Molecular FormulaC10H13O4S-
Molecular Weight229.28 g/mol
Exact Mass229.05
IUPAC Name(4-butylphenyl) sulfate
SMILESCCCCc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C10H14O4S/c1-2-3-4-9-5-7-10(8-6-9)14-15(11,12)13/h5-8H,2-4H2,1H3,(H,11,12,13)/p-1
InChIKeyAVWZRFARBSWALL-UHFFFAOYSA-M
XLogP1.87
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-butylphenyl) sulfate 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

P-Cresol
CID 2879
Tyrosol
CID 10393
4-Nonylphenol
CID 1752
4-Ethylphenol
CID 31242
4-n-Octylphenol
CID 15730
4-Propylphenol
CID 12580
P-Cresol sulfate
CID 4615423
4-Vinylphenol
CID 62453
Chavicol
CID 68148
4-Dodecylphenol
CID 66030
4-Butylphenol
CID 15420
4-Pentylphenol
CID 26975

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) sulfate?
The IUPAC name of (4-butylphenyl) sulfate (CID 59815367) is (4-butylphenyl) sulfate.
What is the SMILES notation for (4-butylphenyl) sulfate?
The canonical SMILES for (4-butylphenyl) sulfate is CCCCc1ccc(OS(=O)(=O)[O-])cc1.
What is the InChIKey of (4-butylphenyl) sulfate?
The InChIKey is AVWZRFARBSWALL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O4S/c1-2-3-4-9-5-7-10(8-6-9)14-15(11,12)13/h5-8H,2-4H2,1H3,(H,11,12,13)/p-1.
What are the key properties of (4-butylphenyl) sulfate?
(4-butylphenyl) sulfate has a molecular weight of 229.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) sulfate is sourced from PubChem (CID 59815367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).