2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde

C17H8BrF17OS — CID 164571022

IUPAC2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C17H8BrF17OS/c18-9-5-8(2-1-7(9)6-36)37-4-3-10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-2,5-6H,3-4H2
InChIKeyNTPMPXQBPUMGBQ-UHFFFAOYSA-N
MW663.19 g/mol
LogP8.75
Rot. Bonds11

About 2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde

2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde (PubChem CID 164571022) has the molecular formula C17H8BrF17OS and a molecular weight of 663.19 g/mol. Its IUPAC name is 2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde
PubChem CID164571022
Molecular FormulaC17H8BrF17OS
Molecular Weight663.19 g/mol
Exact Mass661.92
IUPAC Name2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C17H8BrF17OS/c18-9-5-8(2-1-7(9)6-36)37-4-3-10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-2,5-6H,3-4H2
InChIKeyNTPMPXQBPUMGBQ-UHFFFAOYSA-N
XLogP8.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.19
LogP ≤ 58.75
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde?
The IUPAC name of 2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde (CID 164571022) is 2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde?
The canonical SMILES for 2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde is O=Cc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde?
The InChIKey is NTPMPXQBPUMGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrF17OS/c18-9-5-8(2-1-7(9)6-36)37-4-3-10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-2,5-6H,3-4H2.
What are the key properties of 2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde?
2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde has a molecular weight of 663.19 g/mol, XLogP of 8.75, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde is sourced from PubChem (CID 164571022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).