2-butan-2-ylsulfonyl-1-phenylethanone

C12H16O3S — CID 64643739

IUPAC2-butan-2-ylsulfonyl-1-phenylethanone
SMILESCCC(C)S(=O)(=O)CC(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-3-10(2)16(14,15)9-12(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyTXBDONOTAJOEFT-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.08
Rot. Bonds5

About 2-butan-2-ylsulfonyl-1-phenylethanone

2-butan-2-ylsulfonyl-1-phenylethanone (PubChem CID 64643739) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-butan-2-ylsulfonyl-1-phenylethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfonyl-1-phenylethanone
PubChem CID64643739
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-butan-2-ylsulfonyl-1-phenylethanone
SMILESCCC(C)S(=O)(=O)CC(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-3-10(2)16(14,15)9-12(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyTXBDONOTAJOEFT-UHFFFAOYSA-N
XLogP2.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

2-butan-2-ylsulfonyl-1-(4-ethoxyphenyl)ethanone
CID 64643547
3-methyl-2-phenacylsulfonylbutanoic acid
CID 82182844
2-ethylsulfonyl-1-phenylethanone
CID 19033550
2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
CID 139679690
2-oxo-2-phenylethanesulfonamide
CID 13398961
sodium 2-oxo-2-phenylethanesulfonate
CID 23684703
1-phenyl(111C)propan-1-one
CID 11159350
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
CID 175573425
1-(4-fluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64638082
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfonyl-1-phenylethanone?
The IUPAC name of 2-butan-2-ylsulfonyl-1-phenylethanone (CID 64643739) is 2-butan-2-ylsulfonyl-1-phenylethanone.
What is the SMILES notation for 2-butan-2-ylsulfonyl-1-phenylethanone?
The canonical SMILES for 2-butan-2-ylsulfonyl-1-phenylethanone is CCC(C)S(=O)(=O)CC(=O)c1ccccc1.
What is the InChIKey of 2-butan-2-ylsulfonyl-1-phenylethanone?
The InChIKey is TXBDONOTAJOEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-10(2)16(14,15)9-12(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfonyl-1-phenylethanone?
2-butan-2-ylsulfonyl-1-phenylethanone has a molecular weight of 240.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfonyl-1-phenylethanone is sourced from PubChem (CID 64643739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).