2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene

C22H19ClF2O2S — CID 23028766

IUPAC2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene
SMILESCc1ccccc1CCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF2O2S/c1-15-4-2-3-5-16(15)6-13-22(20-14-18(24)9-12-21(20)25)28(26,27)19-10-7-17(23)8-11-19/h2-5,7-12,14,22H,6,13H2,1H3
InChIKeySEYQNWVZGVQWGN-UHFFFAOYSA-N
MW420.91 g/mol
LogP6.07
Rot. Bonds6

About 2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene

2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene (PubChem CID 23028766) has the molecular formula C22H19ClF2O2S and a molecular weight of 420.91 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene
PubChem CID23028766
Molecular FormulaC22H19ClF2O2S
Molecular Weight420.91 g/mol
Exact Mass420.08
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene
SMILESCc1ccccc1CCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF2O2S/c1-15-4-2-3-5-16(15)6-13-22(20-14-18(24)9-12-21(20)25)28(26,27)19-10-7-17(23)8-11-19/h2-5,7-12,14,22H,6,13H2,1H3
InChIKeySEYQNWVZGVQWGN-UHFFFAOYSA-N
XLogP6.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.91
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]pyridine
CID 59750846
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
CID 59750834
1-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]pyrrole
CID 59750748
1,4-difluoro-2-[1-(4-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750767
tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane
CID 59750802
[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate
CID 141068504
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
1-(2-chloro-5-fluorophenyl)-N-methyl-3-(2-methylphenyl)propan-1-amine
CID 105396940
[1-(2-chloro-5-fluorophenyl)-3-(2-methylphenyl)propyl]hydrazine
CID 105398184
1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750863

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene (CID 23028766) is 2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene is Cc1ccccc1CCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene?
The InChIKey is SEYQNWVZGVQWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2O2S/c1-15-4-2-3-5-16(15)6-13-22(20-14-18(24)9-12-21(20)25)28(26,27)19-10-7-17(23)8-11-19/h2-5,7-12,14,22H,6,13H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene has a molecular weight of 420.91 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene is sourced from PubChem (CID 23028766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).