4-(benzenesulfonyl)butan-2-one

C10H12O3S — CID 700423

IUPAC4-(benzenesulfonyl)butan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O3S/c1-9(11)7-8-14(12,13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyXBBVTJOAYYZFPW-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.44
Rot. Bonds4

About 4-(benzenesulfonyl)butan-2-one

4-(benzenesulfonyl)butan-2-one (PubChem CID 700423) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-(benzenesulfonyl)butan-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)butan-2-one
PubChem CID700423
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name4-(benzenesulfonyl)butan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O3S/c1-9(11)7-8-14(12,13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyXBBVTJOAYYZFPW-UHFFFAOYSA-N
XLogP1.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)butan-2-one?
The IUPAC name of 4-(benzenesulfonyl)butan-2-one (CID 700423) is 4-(benzenesulfonyl)butan-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)butan-2-one?
The canonical SMILES for 4-(benzenesulfonyl)butan-2-one is CC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)butan-2-one?
The InChIKey is XBBVTJOAYYZFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-9(11)7-8-14(12,13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 4-(benzenesulfonyl)butan-2-one?
4-(benzenesulfonyl)butan-2-one has a molecular weight of 212.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)butan-2-one is sourced from PubChem (CID 700423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).