2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene

C18H19ClF2O2S — CID 23028718

IUPAC2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene
SMILESCCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClF2O2S/c1-2-3-4-5-18(16-12-14(20)8-11-17(16)21)24(22,23)15-9-6-13(19)7-10-15/h6-12,18H,2-5H2,1H3
InChIKeySBKAABZCYSRIBQ-UHFFFAOYSA-N
MW372.86 g/mol
LogP5.71
Rot. Bonds7

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

2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene (PubChem CID 23028718) has the molecular formula C18H19ClF2O2S and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene
PubChem CID23028718
Molecular FormulaC18H19ClF2O2S
Molecular Weight372.86 g/mol
Exact Mass372.08
IUPAC Name2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene
SMILESCCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClF2O2S/c1-2-3-4-5-18(16-12-14(20)8-11-17(16)21)24(22,23)15-9-6-13(19)7-10-15/h6-12,18H,2-5H2,1H3
InChIKeySBKAABZCYSRIBQ-UHFFFAOYSA-N
XLogP5.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene (CID 23028718) is 2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene is CCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene?
The InChIKey is SBKAABZCYSRIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2O2S/c1-2-3-4-5-18(16-12-14(20)8-11-17(16)21)24(22,23)15-9-6-13(19)7-10-15/h6-12,18H,2-5H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene has a molecular weight of 372.86 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene is sourced from PubChem (CID 23028718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).