3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid

C12H18F6O4S — CID 141172564

IUPAC3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid
SMILESCCCCC(F)C(C)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F6O4S/c1-3-4-5-8(13)10(2,9(19)20)23(21,22)7-6-11(14,15)12(16,17)18/h8H,3-7H2,1-2H3,(H,19,20)
InChIKeyKONGFWHYZQGDIZ-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.36
Rot. Bonds9

About 3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid

3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid (PubChem CID 141172564) has the molecular formula C12H18F6O4S and a molecular weight of 372.33 g/mol. Its IUPAC name is 3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid.

Molecular Properties

Compound Name3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid
PubChem CID141172564
Molecular FormulaC12H18F6O4S
Molecular Weight372.33 g/mol
Exact Mass372.08
IUPAC Name3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid
SMILESCCCCC(F)C(C)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F6O4S/c1-3-4-5-8(13)10(2,9(19)20)23(21,22)7-6-11(14,15)12(16,17)18/h8H,3-7H2,1-2H3,(H,19,20)
InChIKeyKONGFWHYZQGDIZ-UHFFFAOYSA-N
XLogP3.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.36
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 3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid?
The IUPAC name of 3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid (CID 141172564) is 3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid.
What is the SMILES notation for 3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid?
The canonical SMILES for 3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid is CCCCC(F)C(C)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid?
The InChIKey is KONGFWHYZQGDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O4S/c1-3-4-5-8(13)10(2,9(19)20)23(21,22)7-6-11(14,15)12(16,17)18/h8H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid?
3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid has a molecular weight of 372.33 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid is sourced from PubChem (CID 141172564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).