2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene

C18H18BrClF2O2S — CID 59750913

IUPAC2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene
SMILESO=S(=O)(c1ccc(Cl)cc1)C(CCCCCBr)c1cc(F)ccc1F
InChIInChI=1S/C18H18BrClF2O2S/c19-11-3-1-2-4-18(16-12-14(21)7-10-17(16)22)25(23,24)15-8-5-13(20)6-9-15/h5-10,12,18H,1-4,11H2
InChIKeyJAIVCCAWBNMGED-UHFFFAOYSA-N
MW451.76 g/mol
LogP6.09
Rot. Bonds8

About 2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene

2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene (PubChem CID 59750913) has the molecular formula C18H18BrClF2O2S and a molecular weight of 451.76 g/mol. Its IUPAC name is 2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene
PubChem CID59750913
Molecular FormulaC18H18BrClF2O2S
Molecular Weight451.76 g/mol
Exact Mass449.99
IUPAC Name2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene
SMILESO=S(=O)(c1ccc(Cl)cc1)C(CCCCCBr)c1cc(F)ccc1F
InChIInChI=1S/C18H18BrClF2O2S/c19-11-3-1-2-4-18(16-12-14(21)7-10-17(16)22)25(23,24)15-8-5-13(20)6-9-15/h5-10,12,18H,1-4,11H2
InChIKeyJAIVCCAWBNMGED-UHFFFAOYSA-N
XLogP6.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene?
The IUPAC name of 2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene (CID 59750913) is 2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene is O=S(=O)(c1ccc(Cl)cc1)C(CCCCCBr)c1cc(F)ccc1F.
What is the InChIKey of 2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene?
The InChIKey is JAIVCCAWBNMGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClF2O2S/c19-11-3-1-2-4-18(16-12-14(21)7-10-17(16)22)25(23,24)15-8-5-13(20)6-9-15/h5-10,12,18H,1-4,11H2.
What are the key properties of 2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene?
2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene has a molecular weight of 451.76 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-(4-chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene is sourced from PubChem (CID 59750913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).