butyl 4-chlorobutane-1-sulfonate

C8H17ClO3S — CID 12573488

IUPACbutyl 4-chlorobutane-1-sulfonate
SMILESCCCCOS(=O)(=O)CCCCCl
InChIInChI=1S/C8H17ClO3S/c1-2-3-7-12-13(10,11)8-5-4-6-9/h2-8H2,1H3
InChIKeyBBPWZVCASGDCFH-UHFFFAOYSA-N
MW228.74 g/mol
LogP2.15
Rot. Bonds8

About butyl 4-chlorobutane-1-sulfonate

butyl 4-chlorobutane-1-sulfonate (PubChem CID 12573488) has the molecular formula C8H17ClO3S and a molecular weight of 228.74 g/mol. Its IUPAC name is butyl 4-chlorobutane-1-sulfonate.

Molecular Properties

Compound Namebutyl 4-chlorobutane-1-sulfonate
PubChem CID12573488
Molecular FormulaC8H17ClO3S
Molecular Weight228.74 g/mol
Exact Mass228.06
IUPAC Namebutyl 4-chlorobutane-1-sulfonate
SMILESCCCCOS(=O)(=O)CCCCCl
InChIInChI=1S/C8H17ClO3S/c1-2-3-7-12-13(10,11)8-5-4-6-9/h2-8H2,1H3
InChIKeyBBPWZVCASGDCFH-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 4-chlorobutane-1-sulfonate 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-chlorobutane-1-sulfonate?
The IUPAC name of butyl 4-chlorobutane-1-sulfonate (CID 12573488) is butyl 4-chlorobutane-1-sulfonate.
What is the SMILES notation for butyl 4-chlorobutane-1-sulfonate?
The canonical SMILES for butyl 4-chlorobutane-1-sulfonate is CCCCOS(=O)(=O)CCCCCl.
What is the InChIKey of butyl 4-chlorobutane-1-sulfonate?
The InChIKey is BBPWZVCASGDCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO3S/c1-2-3-7-12-13(10,11)8-5-4-6-9/h2-8H2,1H3.
What are the key properties of butyl 4-chlorobutane-1-sulfonate?
butyl 4-chlorobutane-1-sulfonate has a molecular weight of 228.74 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-chlorobutane-1-sulfonate is sourced from PubChem (CID 12573488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).