2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene

C18H18BrClF2O2S — CID 59750778

IUPAC2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene
SMILESCC(CCCBr)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18BrClF2O2S/c1-12(3-2-10-19)18(16-11-14(21)6-9-17(16)22)25(23,24)15-7-4-13(20)5-8-15/h4-9,11-12,18H,2-3,10H2,1H3
InChIKeyZFLQPZNLZVVSKX-UHFFFAOYSA-N
MW451.76 g/mol
LogP5.94
Rot. Bonds7

About 2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene

2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene (PubChem CID 59750778) has the molecular formula C18H18BrClF2O2S and a molecular weight of 451.76 g/mol. Its IUPAC name is 2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene
PubChem CID59750778
Molecular FormulaC18H18BrClF2O2S
Molecular Weight451.76 g/mol
Exact Mass449.99
IUPAC Name2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene
SMILESCC(CCCBr)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18BrClF2O2S/c1-12(3-2-10-19)18(16-11-14(21)6-9-17(16)22)25(23,24)15-7-4-13(20)5-8-15/h4-9,11-12,18H,2-3,10H2,1H3
InChIKeyZFLQPZNLZVVSKX-UHFFFAOYSA-N
XLogP5.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene?
The IUPAC name of 2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene (CID 59750778) is 2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene is CC(CCCBr)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene?
The InChIKey is ZFLQPZNLZVVSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClF2O2S/c1-12(3-2-10-19)18(16-11-14(21)6-9-17(16)22)25(23,24)15-7-4-13(20)5-8-15/h4-9,11-12,18H,2-3,10H2,1H3.
What are the key properties of 2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene?
2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene has a molecular weight of 451.76 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(4-chlorophenyl)sulfonyl-2-methylpentyl]-1,4-difluorobenzene is sourced from PubChem (CID 59750778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).