(5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene

C13H17BrF2OS — CID 11759573

IUPAC(5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene
SMILESCS(=O)C(F)(F)C(Br)CCCCc1ccccc1
InChIInChI=1S/C13H17BrF2OS/c1-18(17)13(15,16)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyNTUNVGAQWVMWAR-UHFFFAOYSA-N
MW339.25 g/mol
LogP4.13
Rot. Bonds7

About (5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene

(5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene (PubChem CID 11759573) has the molecular formula C13H17BrF2OS and a molecular weight of 339.25 g/mol. Its IUPAC name is (5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene.

Molecular Properties

Compound Name(5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene
PubChem CID11759573
Molecular FormulaC13H17BrF2OS
Molecular Weight339.25 g/mol
Exact Mass338.02
IUPAC Name(5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene
SMILESCS(=O)C(F)(F)C(Br)CCCCc1ccccc1
InChIInChI=1S/C13H17BrF2OS/c1-18(17)13(15,16)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyNTUNVGAQWVMWAR-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene?
The IUPAC name of (5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene (CID 11759573) is (5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene.
What is the SMILES notation for (5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene?
The canonical SMILES for (5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene is CS(=O)C(F)(F)C(Br)CCCCc1ccccc1.
What is the InChIKey of (5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene?
The InChIKey is NTUNVGAQWVMWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2OS/c1-18(17)13(15,16)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3.
What are the key properties of (5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene?
(5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene has a molecular weight of 339.25 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene is sourced from PubChem (CID 11759573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).