2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid

C8H3F15O3S — CID 19027325

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F15O3S/c9-2(10,1-27(24,25)26)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H2,(H,24,25,26)
InChIKeyFSVJFJWJQWUNCW-UHFFFAOYSA-N
MW464.15 g/mol
LogP4.25
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid (PubChem CID 19027325) has the molecular formula C8H3F15O3S and a molecular weight of 464.15 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid
PubChem CID19027325
Molecular FormulaC8H3F15O3S
Molecular Weight464.15 g/mol
Exact Mass463.96
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F15O3S/c9-2(10,1-27(24,25)26)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H2,(H,24,25,26)
InChIKeyFSVJFJWJQWUNCW-UHFFFAOYSA-N
XLogP4.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.15
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid (CID 19027325) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid?
The InChIKey is FSVJFJWJQWUNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F15O3S/c9-2(10,1-27(24,25)26)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H2,(H,24,25,26).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid has a molecular weight of 464.15 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid is sourced from PubChem (CID 19027325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).