1-(benzenesulfonyl)-3-chloropropan-2-one

C9H9ClO3S — CID 555621

IUPAC1-(benzenesulfonyl)-3-chloropropan-2-one
SMILESO=C(CCl)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9ClO3S/c10-6-8(11)7-14(12,13)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyKYMPNYZODVAUHX-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.27
Rot. Bonds4

About 1-(benzenesulfonyl)-3-chloropropan-2-one

1-(benzenesulfonyl)-3-chloropropan-2-one (PubChem CID 555621) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-chloropropan-2-one
PubChem CID555621
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name1-(benzenesulfonyl)-3-chloropropan-2-one
SMILESO=C(CCl)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9ClO3S/c10-6-8(11)7-14(12,13)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyKYMPNYZODVAUHX-UHFFFAOYSA-N
XLogP1.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-3-chloropropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
1-(benzenesulfonyl)but-3-en-2-one
CID 15267268
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
CID 175573425
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
N-[2-(benzenesulfonyl)ethyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 2765509
1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride
CID 157461410
5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid
CID 70189811
2-(benzenesulfonyl)-1-(2-fluorophenyl)ethanone
CID 62917039

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-chloropropan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-3-chloropropan-2-one (CID 555621) is 1-(benzenesulfonyl)-3-chloropropan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-3-chloropropan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-3-chloropropan-2-one is O=C(CCl)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-chloropropan-2-one?
The InChIKey is KYMPNYZODVAUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c10-6-8(11)7-14(12,13)9-4-2-1-3-5-9/h1-5H,6-7H2.
What are the key properties of 1-(benzenesulfonyl)-3-chloropropan-2-one?
1-(benzenesulfonyl)-3-chloropropan-2-one has a molecular weight of 232.69 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-chloropropan-2-one is sourced from PubChem (CID 555621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).