butyl 3-chloropropane-1-sulfonate

C7H15ClO3S — CID 10262706

IUPACbutyl 3-chloropropane-1-sulfonate
SMILESCCCCOS(=O)(=O)CCCCl
InChIInChI=1S/C7H15ClO3S/c1-2-3-6-11-12(9,10)7-4-5-8/h2-7H2,1H3
InChIKeyMJHBOVFGBJXYQE-UHFFFAOYSA-N
MW214.71 g/mol
LogP1.76
Rot. Bonds7

About butyl 3-chloropropane-1-sulfonate

butyl 3-chloropropane-1-sulfonate (PubChem CID 10262706) has the molecular formula C7H15ClO3S and a molecular weight of 214.71 g/mol. Its IUPAC name is butyl 3-chloropropane-1-sulfonate.

Molecular Properties

Compound Namebutyl 3-chloropropane-1-sulfonate
PubChem CID10262706
Molecular FormulaC7H15ClO3S
Molecular Weight214.71 g/mol
Exact Mass214.04
IUPAC Namebutyl 3-chloropropane-1-sulfonate
SMILESCCCCOS(=O)(=O)CCCCl
InChIInChI=1S/C7H15ClO3S/c1-2-3-6-11-12(9,10)7-4-5-8/h2-7H2,1H3
InChIKeyMJHBOVFGBJXYQE-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.71
LogP ≤ 51.76
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 3-chloropropane-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 3-chloropropane-1-sulfonate?
The IUPAC name of butyl 3-chloropropane-1-sulfonate (CID 10262706) is butyl 3-chloropropane-1-sulfonate.
What is the SMILES notation for butyl 3-chloropropane-1-sulfonate?
The canonical SMILES for butyl 3-chloropropane-1-sulfonate is CCCCOS(=O)(=O)CCCCl.
What is the InChIKey of butyl 3-chloropropane-1-sulfonate?
The InChIKey is MJHBOVFGBJXYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO3S/c1-2-3-6-11-12(9,10)7-4-5-8/h2-7H2,1H3.
What are the key properties of butyl 3-chloropropane-1-sulfonate?
butyl 3-chloropropane-1-sulfonate has a molecular weight of 214.71 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-chloropropane-1-sulfonate is sourced from PubChem (CID 10262706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).