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

C22H19ClF2O2S — CID 23028715

IUPAC2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene
SMILESCc1cccc(CCC(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H19ClF2O2S/c1-15-3-2-4-16(13-15)5-12-22(20-14-18(24)8-11-21(20)25)28(26,27)19-9-6-17(23)7-10-19/h2-4,6-11,13-14,22H,5,12H2,1H3
InChIKeyCNRFQYOQYMZZCQ-UHFFFAOYSA-N
MW420.91 g/mol
LogP6.07
Rot. Bonds6

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

2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene (PubChem CID 23028715) has the molecular formula C22H19ClF2O2S and a molecular weight of 420.91 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene
PubChem CID23028715
Molecular FormulaC22H19ClF2O2S
Molecular Weight420.91 g/mol
Exact Mass420.08
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene
SMILESCc1cccc(CCC(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H19ClF2O2S/c1-15-3-2-4-16(13-15)5-12-22(20-14-18(24)8-11-21(20)25)28(26,27)19-9-6-17(23)7-10-19/h2-4,6-11,13-14,22H,5,12H2,1H3
InChIKeyCNRFQYOQYMZZCQ-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene (CID 23028715) is 2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene is Cc1cccc(CCC(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene?
The InChIKey is CNRFQYOQYMZZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2O2S/c1-15-3-2-4-16(13-15)5-12-22(20-14-18(24)8-11-21(20)25)28(26,27)19-9-6-17(23)7-10-19/h2-4,6-11,13-14,22H,5,12H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfonyl-3-(3-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-(3-methylphenyl)propyl]-1,4-difluorobenzene is sourced from PubChem (CID 23028715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).