1-chloropropane-2-sulfonyl chloride

C3H6Cl2O2S — CID 12589200

IUPAC1-chloropropane-2-sulfonyl chloride
SMILESCC(CCl)S(=O)(=O)Cl
InChIInChI=1S/C3H6Cl2O2S/c1-3(2-4)8(5,6)7/h3H,2H2,1H3
InChIKeyOYYOJXZPHXHNGN-UHFFFAOYSA-N
MW177.05 g/mol
LogP1.18
Rot. Bonds2

About 1-chloropropane-2-sulfonyl chloride

1-chloropropane-2-sulfonyl chloride (PubChem CID 12589200) has the molecular formula C3H6Cl2O2S and a molecular weight of 177.05 g/mol. Its IUPAC name is 1-chloropropane-2-sulfonyl chloride.

Molecular Properties

Compound Name1-chloropropane-2-sulfonyl chloride
PubChem CID12589200
Molecular FormulaC3H6Cl2O2S
Molecular Weight177.05 g/mol
Exact Mass175.95
IUPAC Name1-chloropropane-2-sulfonyl chloride
SMILESCC(CCl)S(=O)(=O)Cl
InChIInChI=1S/C3H6Cl2O2S/c1-3(2-4)8(5,6)7/h3H,2H2,1H3
InChIKeyOYYOJXZPHXHNGN-UHFFFAOYSA-N
XLogP1.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.05
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloropropane-2-sulfonyl chloride?
The IUPAC name of 1-chloropropane-2-sulfonyl chloride (CID 12589200) is 1-chloropropane-2-sulfonyl chloride.
What is the SMILES notation for 1-chloropropane-2-sulfonyl chloride?
The canonical SMILES for 1-chloropropane-2-sulfonyl chloride is CC(CCl)S(=O)(=O)Cl.
What is the InChIKey of 1-chloropropane-2-sulfonyl chloride?
The InChIKey is OYYOJXZPHXHNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2O2S/c1-3(2-4)8(5,6)7/h3H,2H2,1H3.
What are the key properties of 1-chloropropane-2-sulfonyl chloride?
1-chloropropane-2-sulfonyl chloride has a molecular weight of 177.05 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropane-2-sulfonyl chloride is sourced from PubChem (CID 12589200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).