2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid

C13H19F7O2S — CID 87339849

IUPAC2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H19F7O2S/c1-8(2)7-9(10(21)22)23-6-4-3-5-11(14,15)12(16,17)13(18,19)20/h8-9H,3-7H2,1-2H3,(H,21,22)
InChIKeyUAIDLBSIARLTBL-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.22
Rot. Bonds10

About 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid

2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid (PubChem CID 87339849) has the molecular formula C13H19F7O2S and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid
PubChem CID87339849
Molecular FormulaC13H19F7O2S
Molecular Weight372.35 g/mol
Exact Mass372.10
IUPAC Name2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H19F7O2S/c1-8(2)7-9(10(21)22)23-6-4-3-5-11(14,15)12(16,17)13(18,19)20/h8-9H,3-7H2,1-2H3,(H,21,22)
InChIKeyUAIDLBSIARLTBL-UHFFFAOYSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid (CID 87339849) is 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid?
The InChIKey is UAIDLBSIARLTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F7O2S/c1-8(2)7-9(10(21)22)23-6-4-3-5-11(14,15)12(16,17)13(18,19)20/h8-9H,3-7H2,1-2H3,(H,21,22).
What are the key properties of 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid?
2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid has a molecular weight of 372.35 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87339849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).