1-(benzenesulfonyl)-3,3-dimethylbutan-2-one

C12H16O3S — CID 4592745

IUPAC1-(benzenesulfonyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-12(2,3)11(13)9-16(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyKEXNSQSTQQRAOM-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.08
Rot. Bonds3

About 1-(benzenesulfonyl)-3,3-dimethylbutan-2-one

1-(benzenesulfonyl)-3,3-dimethylbutan-2-one (PubChem CID 4592745) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3,3-dimethylbutan-2-one
PubChem CID4592745
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(benzenesulfonyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-12(2,3)11(13)9-16(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyKEXNSQSTQQRAOM-UHFFFAOYSA-N
XLogP2.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-3,3-dimethylbutan-2-one (CID 4592745) is 1-(benzenesulfonyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3,3-dimethylbutan-2-one?
The InChIKey is KEXNSQSTQQRAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2,3)11(13)9-16(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-3,3-dimethylbutan-2-one?
1-(benzenesulfonyl)-3,3-dimethylbutan-2-one has a molecular weight of 240.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 4592745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).