1-benzhydrylsulfonylpropan-2-one

C16H16O3S — CID 21035141

IUPAC1-benzhydrylsulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3S/c1-13(17)12-20(18,19)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3
InChIKeyKYPOZWGOANFAGE-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.78
Rot. Bonds5

About 1-benzhydrylsulfonylpropan-2-one

1-benzhydrylsulfonylpropan-2-one (PubChem CID 21035141) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-benzhydrylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-benzhydrylsulfonylpropan-2-one
PubChem CID21035141
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name1-benzhydrylsulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3S/c1-13(17)12-20(18,19)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3
InChIKeyKYPOZWGOANFAGE-UHFFFAOYSA-N
XLogP2.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzhydrylsulfonylpropan-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

1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one
CID 7203560
4-benzhydrylsulfonylbutanenitrile
CID 82183219
(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
5-bromo-5-phenylpentan-2-one
CID 70081529
3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione
CID 139148215
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
2-phenyl-3-propan-2-ylsulfonylpropanoic acid
CID 64560377
2-(2-phenylpropylsulfonyl)acetic acid
CID 141376765
4-[methylsulfonyl(phenyl)methyl]-2,3-dihydroazete
CID 90980477
acetic acid;cumene
CID 172767405

Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylsulfonylpropan-2-one?
The IUPAC name of 1-benzhydrylsulfonylpropan-2-one (CID 21035141) is 1-benzhydrylsulfonylpropan-2-one.
What is the SMILES notation for 1-benzhydrylsulfonylpropan-2-one?
The canonical SMILES for 1-benzhydrylsulfonylpropan-2-one is CC(=O)CS(=O)(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydrylsulfonylpropan-2-one?
The InChIKey is KYPOZWGOANFAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-13(17)12-20(18,19)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3.
What are the key properties of 1-benzhydrylsulfonylpropan-2-one?
1-benzhydrylsulfonylpropan-2-one has a molecular weight of 288.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylsulfonylpropan-2-one is sourced from PubChem (CID 21035141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).