propyl 4-sulfooxybenzoate

C10H12O6S — CID 121225983

IUPACpropyl 4-sulfooxybenzoate
SMILESCCCOC(=O)c1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeyWEKBGFBWJOHXKR-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.43
Rot. Bonds5

About propyl 4-sulfooxybenzoate

propyl 4-sulfooxybenzoate (PubChem CID 121225983) has the molecular formula C10H12O6S and a molecular weight of 260.27 g/mol. Its IUPAC name is propyl 4-sulfooxybenzoate.

Molecular Properties

Compound Namepropyl 4-sulfooxybenzoate
PubChem CID121225983
Molecular FormulaC10H12O6S
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Namepropyl 4-sulfooxybenzoate
SMILESCCCOC(=O)c1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeyWEKBGFBWJOHXKR-UHFFFAOYSA-N
XLogP1.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl 4-sulfooxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 4-sulfooxybenzoate?
The IUPAC name of propyl 4-sulfooxybenzoate (CID 121225983) is propyl 4-sulfooxybenzoate.
What is the SMILES notation for propyl 4-sulfooxybenzoate?
The canonical SMILES for propyl 4-sulfooxybenzoate is CCCOC(=O)c1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of propyl 4-sulfooxybenzoate?
The InChIKey is WEKBGFBWJOHXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14).
What are the key properties of propyl 4-sulfooxybenzoate?
propyl 4-sulfooxybenzoate has a molecular weight of 260.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-sulfooxybenzoate is sourced from PubChem (CID 121225983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).