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

C22H19ClF2O3S — CID 23028719

IUPAC2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene
SMILESCOc1ccc(CCC(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClF2O3S/c1-28-18-8-2-15(3-9-18)4-13-22(20-14-17(24)7-12-21(20)25)29(26,27)19-10-5-16(23)6-11-19/h2-3,5-12,14,22H,4,13H2,1H3
InChIKeyABTPBAOEDIORHO-UHFFFAOYSA-N
MW436.91 g/mol
LogP5.77
Rot. Bonds7

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

2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene (PubChem CID 23028719) has the molecular formula C22H19ClF2O3S and a molecular weight of 436.91 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene
PubChem CID23028719
Molecular FormulaC22H19ClF2O3S
Molecular Weight436.91 g/mol
Exact Mass436.07
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene
SMILESCOc1ccc(CCC(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClF2O3S/c1-28-18-8-2-15(3-9-18)4-13-22(20-14-17(24)7-12-21(20)25)29(26,27)19-10-5-16(23)6-11-19/h2-3,5-12,14,22H,4,13H2,1H3
InChIKeyABTPBAOEDIORHO-UHFFFAOYSA-N
XLogP5.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
1-(3-Chloro-4-methoxyphenyl)-4,5-difluoro-2-[4-(methylsulfonyl)phenyl]benzene
CID 10716420
2-[1-(4-Chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene
CID 25263470
4-(4-Chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 24875617
4-(4-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromene
CID 24875895
(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 24876170
(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methyl-3,4-dihydro-2H-chromene
CID 46884829
1,2-Difluoro-3-(3-fluoro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394200
3-(3-Chloro-4-methoxyphenyl)-1,2-difluoro-4-(4-methylsulfonylphenyl)benzene
CID 44394275
(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene
CID 46884826
(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dimethyl-2,3-dihydrochromene
CID 46884863
(3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 46884864

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene (CID 23028719) is 2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene is COc1ccc(CCC(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene?
The InChIKey is ABTPBAOEDIORHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2O3S/c1-28-18-8-2-15(3-9-18)4-13-22(20-14-17(24)7-12-21(20)25)29(26,27)19-10-5-16(23)6-11-19/h2-3,5-12,14,22H,4,13H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene has a molecular weight of 436.91 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene is sourced from PubChem (CID 23028719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).