3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one

C28H23FO4S — CID 2884294

IUPAC3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one
SMILESO=C(CC(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C28H23FO4S/c29-24-15-11-22(12-16-24)27(30)19-28(34(31,32)26-9-5-2-6-10-26)23-13-17-25(18-14-23)33-20-21-7-3-1-4-8-21/h1-18,28H,19-20H2
InChIKeyVLCDJFVMMKGRFA-UHFFFAOYSA-N
MW474.55 g/mol
LogP6.19
Rot. Bonds9

About 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one

3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one (PubChem CID 2884294) has the molecular formula C28H23FO4S and a molecular weight of 474.55 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one
PubChem CID2884294
Molecular FormulaC28H23FO4S
Molecular Weight474.55 g/mol
Exact Mass474.13
IUPAC Name3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one
SMILESO=C(CC(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C28H23FO4S/c29-24-15-11-22(12-16-24)27(30)19-28(34(31,32)26-9-5-2-6-10-26)23-13-17-25(18-14-23)33-20-21-7-3-1-4-8-21/h1-18,28H,19-20H2
InChIKeyVLCDJFVMMKGRFA-UHFFFAOYSA-N
XLogP6.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one (CID 2884294) is 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one is O=C(CC(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one?
The InChIKey is VLCDJFVMMKGRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FO4S/c29-24-15-11-22(12-16-24)27(30)19-28(34(31,32)26-9-5-2-6-10-26)23-13-17-25(18-14-23)33-20-21-7-3-1-4-8-21/h1-18,28H,19-20H2.
What are the key properties of 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one?
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one has a molecular weight of 474.55 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 2884294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).