3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one

C16H24O4S — CID 14913004

IUPAC3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one
SMILESCC(=O)C(COC(C)(C)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-12(2)16(4,5)20-11-15(13(3)17)21(18,19)14-9-7-6-8-10-14/h6-10,12,15H,11H2,1-5H3
InChIKeyIWUFDTKTUXWREG-UHFFFAOYSA-N
MW312.43 g/mol
LogP2.87
Rot. Bonds7

About 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one

3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one (PubChem CID 14913004) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one
PubChem CID14913004
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one
SMILESCC(=O)C(COC(C)(C)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-12(2)16(4,5)20-11-15(13(3)17)21(18,19)14-9-7-6-8-10-14/h6-10,12,15H,11H2,1-5H3
InChIKeyIWUFDTKTUXWREG-UHFFFAOYSA-N
XLogP2.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Ethyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13816221
1-(Benzenesulfonyl)-3-methylbutan-2-one
CID 13979945
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
6-(3-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531606
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531609
dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10086851
5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one
CID 10858410
methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate
CID 11219383
1-[4-(Benzenesulfonyl)butan-2-yloxy]butan-2-one
CID 11437588
1-[(2-Methylpropan-2-yl)oxy]pentylsulfonylbenzene
CID 15032748

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one (CID 14913004) is 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one is CC(=O)C(COC(C)(C)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one?
The InChIKey is IWUFDTKTUXWREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-12(2)16(4,5)20-11-15(13(3)17)21(18,19)14-9-7-6-8-10-14/h6-10,12,15H,11H2,1-5H3.
What are the key properties of 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one?
3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one has a molecular weight of 312.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one is sourced from PubChem (CID 14913004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).