3-(benzenesulfonyl)-1,3-diphenylpropan-1-one

C21H18O3S — CID 2851103

IUPAC3-(benzenesulfonyl)-1,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O3S/c22-20(17-10-4-1-5-11-17)16-21(18-12-6-2-7-13-18)25(23,24)19-14-8-3-9-15-19/h1-15,21H,16H2
InChIKeyBSLYDZFKDICYCT-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.47
Rot. Bonds6

About 3-(benzenesulfonyl)-1,3-diphenylpropan-1-one

3-(benzenesulfonyl)-1,3-diphenylpropan-1-one (PubChem CID 2851103) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1,3-diphenylpropan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1,3-diphenylpropan-1-one
PubChem CID2851103
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name3-(benzenesulfonyl)-1,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O3S/c22-20(17-10-4-1-5-11-17)16-21(18-12-6-2-7-13-18)25(23,24)19-14-8-3-9-15-19/h1-15,21H,16H2
InChIKeyBSLYDZFKDICYCT-UHFFFAOYSA-N
XLogP4.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1,3-diphenylpropan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1,3-diphenylpropan-1-one (CID 2851103) is 3-(benzenesulfonyl)-1,3-diphenylpropan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1,3-diphenylpropan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1,3-diphenylpropan-1-one is O=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-1,3-diphenylpropan-1-one?
The InChIKey is BSLYDZFKDICYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c22-20(17-10-4-1-5-11-17)16-21(18-12-6-2-7-13-18)25(23,24)19-14-8-3-9-15-19/h1-15,21H,16H2.
What are the key properties of 3-(benzenesulfonyl)-1,3-diphenylpropan-1-one?
3-(benzenesulfonyl)-1,3-diphenylpropan-1-one has a molecular weight of 350.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1,3-diphenylpropan-1-one is sourced from PubChem (CID 2851103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).