2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene

C21H16Cl2F2O2S — CID 23028793

IUPAC2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene
SMILESO=S(=O)(c1ccc(Cl)cc1)C(CCc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIInChI=1S/C21H16Cl2F2O2S/c22-15-4-1-14(2-5-15)3-12-21(19-13-17(24)8-11-20(19)25)28(26,27)18-9-6-16(23)7-10-18/h1-2,4-11,13,21H,3,12H2
InChIKeyIRGWNEJWWGWVJM-UHFFFAOYSA-N
MW441.33 g/mol
LogP6.42
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene

2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene (PubChem CID 23028793) has the molecular formula C21H16Cl2F2O2S and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene
PubChem CID23028793
Molecular FormulaC21H16Cl2F2O2S
Molecular Weight441.33 g/mol
Exact Mass440.02
IUPAC Name2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene
SMILESO=S(=O)(c1ccc(Cl)cc1)C(CCc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIInChI=1S/C21H16Cl2F2O2S/c22-15-4-1-14(2-5-15)3-12-21(19-13-17(24)8-11-20(19)25)28(26,27)18-9-6-16(23)7-10-18/h1-2,4-11,13,21H,3,12H2
InChIKeyIRGWNEJWWGWVJM-UHFFFAOYSA-N
XLogP6.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene (CID 23028793) is 2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene is O=S(=O)(c1ccc(Cl)cc1)C(CCc1ccc(Cl)cc1)c1cc(F)ccc1F.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene?
The InChIKey is IRGWNEJWWGWVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2O2S/c22-15-4-1-14(2-5-15)3-12-21(19-13-17(24)8-11-20(19)25)28(26,27)18-9-6-16(23)7-10-18/h1-2,4-11,13,21H,3,12H2.
What are the key properties of 2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene?
2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene has a molecular weight of 441.33 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpropyl]-1,4-difluorobenzene is sourced from PubChem (CID 23028793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).