butyl 4-chlorobenzenesulfonate

C10H13ClO3S — CID 20540109

IUPACbutyl 4-chlorobenzenesulfonate
SMILESCCCCOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H13ClO3S/c1-2-3-8-14-15(12,13)10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyTXCVGKYRYDFKRW-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.85
Rot. Bonds5

About butyl 4-chlorobenzenesulfonate

butyl 4-chlorobenzenesulfonate (PubChem CID 20540109) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is butyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Namebutyl 4-chlorobenzenesulfonate
PubChem CID20540109
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Namebutyl 4-chlorobenzenesulfonate
SMILESCCCCOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H13ClO3S/c1-2-3-8-14-15(12,13)10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyTXCVGKYRYDFKRW-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 4-chlorobenzenesulfonate 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 butyl 4-chlorobenzenesulfonate?
The IUPAC name of butyl 4-chlorobenzenesulfonate (CID 20540109) is butyl 4-chlorobenzenesulfonate.
What is the SMILES notation for butyl 4-chlorobenzenesulfonate?
The canonical SMILES for butyl 4-chlorobenzenesulfonate is CCCCOS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of butyl 4-chlorobenzenesulfonate?
The InChIKey is TXCVGKYRYDFKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c1-2-3-8-14-15(12,13)10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of butyl 4-chlorobenzenesulfonate?
butyl 4-chlorobenzenesulfonate has a molecular weight of 248.73 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 20540109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).