1-(benzenesulfonyl)propan-2-one

C9H10O3S — CID 735827

IUPAC1-(benzenesulfonyl)propan-2-one
SMILESCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H10O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyYBLGSNMIIPIRFC-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.05
Rot. Bonds3

About 1-(benzenesulfonyl)propan-2-one

1-(benzenesulfonyl)propan-2-one (PubChem CID 735827) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 1-(benzenesulfonyl)propan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)propan-2-one
PubChem CID735827
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name1-(benzenesulfonyl)propan-2-one
SMILESCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H10O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyYBLGSNMIIPIRFC-UHFFFAOYSA-N
XLogP1.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)propan-2-one?
The IUPAC name of 1-(benzenesulfonyl)propan-2-one (CID 735827) is 1-(benzenesulfonyl)propan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)propan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)propan-2-one is CC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)propan-2-one?
The InChIKey is YBLGSNMIIPIRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 1-(benzenesulfonyl)propan-2-one?
1-(benzenesulfonyl)propan-2-one has a molecular weight of 198.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)propan-2-one is sourced from PubChem (CID 735827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).