3-chloropropane-1-sulfonate

C3H6ClO3S- — CID 4584638

IUPAC3-chloropropane-1-sulfonate
SMILESO=S(=O)([O-])CCCCl
InChIInChI=1S/C3H7ClO3S/c4-2-1-3-8(5,6)7/h1-3H2,(H,5,6,7)/p-1
InChIKeyCEPMBESUVXXFST-UHFFFAOYSA-M
MW157.60 g/mol
LogP0.16
Rot. Bonds3

About 3-chloropropane-1-sulfonate

3-chloropropane-1-sulfonate (PubChem CID 4584638) has the molecular formula C3H6ClO3S- and a molecular weight of 157.60 g/mol. Its IUPAC name is 3-chloropropane-1-sulfonate.

Molecular Properties

Compound Name3-chloropropane-1-sulfonate
PubChem CID4584638
Molecular FormulaC3H6ClO3S-
Molecular Weight157.60 g/mol
Exact Mass156.97
IUPAC Name3-chloropropane-1-sulfonate
SMILESO=S(=O)([O-])CCCCl
InChIInChI=1S/C3H7ClO3S/c4-2-1-3-8(5,6)7/h1-3H2,(H,5,6,7)/p-1
InChIKeyCEPMBESUVXXFST-UHFFFAOYSA-M
XLogP0.16
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropane-1-sulfonate?
The IUPAC name of 3-chloropropane-1-sulfonate (CID 4584638) is 3-chloropropane-1-sulfonate.
What is the SMILES notation for 3-chloropropane-1-sulfonate?
The canonical SMILES for 3-chloropropane-1-sulfonate is O=S(=O)([O-])CCCCl.
What is the InChIKey of 3-chloropropane-1-sulfonate?
The InChIKey is CEPMBESUVXXFST-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7ClO3S/c4-2-1-3-8(5,6)7/h1-3H2,(H,5,6,7)/p-1.
What are the key properties of 3-chloropropane-1-sulfonate?
3-chloropropane-1-sulfonate has a molecular weight of 157.60 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropane-1-sulfonate is sourced from PubChem (CID 4584638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).