2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene

C19H21ClF2O4S2 — CID 59750834

IUPAC2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
SMILESCS(=O)(=O)CCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClF2O4S2/c1-27(23,24)12-4-2-3-5-19(17-13-15(21)8-11-18(17)22)28(25,26)16-9-6-14(20)7-10-16/h6-11,13,19H,2-5,12H2,1H3
InChIKeyPIYULFPRPHVECV-UHFFFAOYSA-N
MW450.96 g/mol
LogP4.74
Rot. Bonds9

About 2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene

2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene (PubChem CID 59750834) has the molecular formula C19H21ClF2O4S2 and a molecular weight of 450.96 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
PubChem CID59750834
Molecular FormulaC19H21ClF2O4S2
Molecular Weight450.96 g/mol
Exact Mass450.05
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
SMILESCS(=O)(=O)CCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClF2O4S2/c1-27(23,24)12-4-2-3-5-19(17-13-15(21)8-11-18(17)22)28(25,26)16-9-6-14(20)7-10-16/h6-11,13,19H,2-5,12H2,1H3
InChIKeyPIYULFPRPHVECV-UHFFFAOYSA-N
XLogP4.74
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-difluoro-2-[1-(4-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750767
1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750863
2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene
CID 23028766
2-chloro-3-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]pyridine
CID 59750907
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene
CID 23028576
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
[2-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]phenyl]methanol
CID 59750724
1-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]pyrrole
CID 59750748
tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate
CID 89262916
1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene
CID 59750762
2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]pyridine
CID 59750846

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene (CID 59750834) is 2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene is CS(=O)(=O)CCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene?
The InChIKey is PIYULFPRPHVECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2O4S2/c1-27(23,24)12-4-2-3-5-19(17-13-15(21)8-11-18(17)22)28(25,26)16-9-6-14(20)7-10-16/h6-11,13,19H,2-5,12H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene has a molecular weight of 450.96 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene is sourced from PubChem (CID 59750834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).