2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde

C13H11BrF6OS — CID 167167531

IUPAC2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde
SMILESCC(F)(F)C(F)(F)C(F)(F)CCSc1ccc(C=O)c(Br)c1
InChIInChI=1S/C13H11BrF6OS/c1-11(15,16)13(19,20)12(17,18)4-5-22-9-3-2-8(7-21)10(14)6-9/h2-3,6-7H,4-5H2,1H3
InChIKeyVGSSWRSGUDZTPZ-UHFFFAOYSA-N
MW409.19 g/mol
LogP5.67
Rot. Bonds7

About 2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde

2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde (PubChem CID 167167531) has the molecular formula C13H11BrF6OS and a molecular weight of 409.19 g/mol. Its IUPAC name is 2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde
PubChem CID167167531
Molecular FormulaC13H11BrF6OS
Molecular Weight409.19 g/mol
Exact Mass407.96
IUPAC Name2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde
SMILESCC(F)(F)C(F)(F)C(F)(F)CCSc1ccc(C=O)c(Br)c1
InChIInChI=1S/C13H11BrF6OS/c1-11(15,16)13(19,20)12(17,18)4-5-22-9-3-2-8(7-21)10(14)6-9/h2-3,6-7H,4-5H2,1H3
InChIKeyVGSSWRSGUDZTPZ-UHFFFAOYSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.19
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-(methylsulfanyl)benzaldehyde
CID 59251276
4-Bromo-2-(propan-2-ylsulfanyl)benzaldehyde
CID 63803394
2-Bromo-5-(methylsulfanyl)benzaldehyde
CID 131445684
2-Bromo-1-[4-(2,2,3,3-tetrafluoropropylsulfanyl)phenyl]propan-1-one
CID 85710309
2-Bromo-3-fluoro-6-methylsulfanylbenzaldehyde
CID 118165075
6-Bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde
CID 118524892
2-Bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde
CID 164571022
4-Bromo-3-fluoro-2-(methylthio)benzaldehyde
CID 164894723
4-Bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde
CID 166539173
2-Bromo-5-(trifluoromethylsulfanyl)benzaldehyde
CID 169095213
4-Bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde
CID 174835358
Ethyl 2-(3-bromo-6-fluoro-2-formylphenyl)sulfanylacetate
CID 177935171

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde?
The IUPAC name of 2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde (CID 167167531) is 2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde?
The canonical SMILES for 2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde is CC(F)(F)C(F)(F)C(F)(F)CCSc1ccc(C=O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde?
The InChIKey is VGSSWRSGUDZTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF6OS/c1-11(15,16)13(19,20)12(17,18)4-5-22-9-3-2-8(7-21)10(14)6-9/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde?
2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde has a molecular weight of 409.19 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde is sourced from PubChem (CID 167167531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).