4-(4-chlorophenyl)sulfonylbutan-2-one

C10H11ClO3S — CID 762706

IUPAC4-(4-chlorophenyl)sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO3S/c1-8(12)6-7-15(13,14)10-4-2-9(11)3-5-10/h2-5H,6-7H2,1H3
InChIKeyZINVECDASYBXFR-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.09
Rot. Bonds4

About 4-(4-chlorophenyl)sulfonylbutan-2-one

4-(4-chlorophenyl)sulfonylbutan-2-one (PubChem CID 762706) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonylbutan-2-one
PubChem CID762706
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Name4-(4-chlorophenyl)sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO3S/c1-8(12)6-7-15(13,14)10-4-2-9(11)3-5-10/h2-5H,6-7H2,1H3
InChIKeyZINVECDASYBXFR-UHFFFAOYSA-N
XLogP2.09
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonylbutan-2-one?
The IUPAC name of 4-(4-chlorophenyl)sulfonylbutan-2-one (CID 762706) is 4-(4-chlorophenyl)sulfonylbutan-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonylbutan-2-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfonylbutan-2-one is CC(=O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonylbutan-2-one?
The InChIKey is ZINVECDASYBXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-8(12)6-7-15(13,14)10-4-2-9(11)3-5-10/h2-5H,6-7H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfonylbutan-2-one?
4-(4-chlorophenyl)sulfonylbutan-2-one has a molecular weight of 246.71 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonylbutan-2-one is sourced from PubChem (CID 762706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).