1-oxopropane-1-sulfonyl chloride

C3H5ClO3S — CID 87181420

IUPAC1-oxopropane-1-sulfonyl chloride
SMILESCCC(=O)S(=O)(=O)Cl
InChIInChI=1S/C3H5ClO3S/c1-2-3(5)8(4,6)7/h2H2,1H3
InChIKeyLBONZZIPMPSYLE-UHFFFAOYSA-N
MW156.59 g/mol
LogP0.49
Rot. Bonds1

About 1-oxopropane-1-sulfonyl chloride

1-oxopropane-1-sulfonyl chloride (PubChem CID 87181420) has the molecular formula C3H5ClO3S and a molecular weight of 156.59 g/mol. Its IUPAC name is 1-oxopropane-1-sulfonyl chloride.

Molecular Properties

Compound Name1-oxopropane-1-sulfonyl chloride
PubChem CID87181420
Molecular FormulaC3H5ClO3S
Molecular Weight156.59 g/mol
Exact Mass155.96
IUPAC Name1-oxopropane-1-sulfonyl chloride
SMILESCCC(=O)S(=O)(=O)Cl
InChIInChI=1S/C3H5ClO3S/c1-2-3(5)8(4,6)7/h2H2,1H3
InChIKeyLBONZZIPMPSYLE-UHFFFAOYSA-N
XLogP0.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.59
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-oxopropane-1-sulfonyl chloride?
The IUPAC name of 1-oxopropane-1-sulfonyl chloride (CID 87181420) is 1-oxopropane-1-sulfonyl chloride.
What is the SMILES notation for 1-oxopropane-1-sulfonyl chloride?
The canonical SMILES for 1-oxopropane-1-sulfonyl chloride is CCC(=O)S(=O)(=O)Cl.
What is the InChIKey of 1-oxopropane-1-sulfonyl chloride?
The InChIKey is LBONZZIPMPSYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO3S/c1-2-3(5)8(4,6)7/h2H2,1H3.
What are the key properties of 1-oxopropane-1-sulfonyl chloride?
1-oxopropane-1-sulfonyl chloride has a molecular weight of 156.59 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropane-1-sulfonyl chloride is sourced from PubChem (CID 87181420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).