2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid

C13H19F7O2S — CID 87341993

IUPAC2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(SCCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H19F7O2S/c1-10(2,3)8(9(21)22)23-7-5-4-6-11(14,15)12(16,17)13(18,19)20/h8H,4-7H2,1-3H3,(H,21,22)
InChIKeyDWKAEUGKSIDHIK-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.22
Rot. Bonds8

About 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid

2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid (PubChem CID 87341993) 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)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
PubChem CID87341993
Molecular FormulaC13H19F7O2S
Molecular Weight372.35 g/mol
Exact Mass372.10
IUPAC Name2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(SCCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H19F7O2S/c1-10(2,3)8(9(21)22)23-7-5-4-6-11(14,15)12(16,17)13(18,19)20/h8H,4-7H2,1-3H3,(H,21,22)
InChIKeyDWKAEUGKSIDHIK-UHFFFAOYSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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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Related Compounds

3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87340857
methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339717
2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
CID 87340824
2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
CID 87340880
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid
CID 88617652
2-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578

Frequently Asked Questions

What is the IUPAC name of 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid (CID 87341993) is 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(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)-3,3-dimethylbutanoic acid?
The InChIKey is DWKAEUGKSIDHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F7O2S/c1-10(2,3)8(9(21)22)23-7-5-4-6-11(14,15)12(16,17)13(18,19)20/h8H,4-7H2,1-3H3,(H,21,22).
What are the key properties of 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid has a molecular weight of 372.35 g/mol, XLogP of 5.22, 8 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)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87341993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).