5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid

C12H12F12O4S — CID 86632850

IUPAC5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid
SMILESCC(CCC(F)(F)C(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F12O4S/c1-7(6(25)26,2-3-8(13,14)10(17,18)12(22,23)24)29(27,28)5-4-9(15,16)11(19,20)21/h2-5H2,1H3,(H,25,26)
InChIKeyKGLRGRAEUAVSCX-UHFFFAOYSA-N
MW480.27 g/mol
LogP4.45
Rot. Bonds9

About 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid

5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid (PubChem CID 86632850) has the molecular formula C12H12F12O4S and a molecular weight of 480.27 g/mol. Its IUPAC name is 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid.

Molecular Properties

Compound Name5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid
PubChem CID86632850
Molecular FormulaC12H12F12O4S
Molecular Weight480.27 g/mol
Exact Mass480.03
IUPAC Name5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid
SMILESCC(CCC(F)(F)C(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F12O4S/c1-7(6(25)26,2-3-8(13,14)10(17,18)12(22,23)24)29(27,28)5-4-9(15,16)11(19,20)21/h2-5H2,1H3,(H,25,26)
InChIKeyKGLRGRAEUAVSCX-UHFFFAOYSA-N
XLogP4.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid?
The IUPAC name of 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid (CID 86632850) is 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid.
What is the SMILES notation for 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid?
The canonical SMILES for 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid is CC(CCC(F)(F)C(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid?
The InChIKey is KGLRGRAEUAVSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F12O4S/c1-7(6(25)26,2-3-8(13,14)10(17,18)12(22,23)24)29(27,28)5-4-9(15,16)11(19,20)21/h2-5H2,1H3,(H,25,26).
What are the key properties of 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid?
5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid has a molecular weight of 480.27 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid is sourced from PubChem (CID 86632850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).