2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid

C7H9F7O4S — CID 87982418

IUPAC2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid
SMILESCC(F)(F)C(F)(F)C(F)(OCS(=O)(=O)O)C(C)(F)F
InChIInChI=1S/C7H9F7O4S/c1-4(8,9)6(12,13)7(14,5(2,10)11)18-3-19(15,16)17/h3H2,1-2H3,(H,15,16,17)
InChIKeyVEODSAISQCDGIL-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.46
Rot. Bonds6

About 2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid

2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid (PubChem CID 87982418) has the molecular formula C7H9F7O4S and a molecular weight of 322.20 g/mol. Its IUPAC name is 2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid.

Molecular Properties

Compound Name2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid
PubChem CID87982418
Molecular FormulaC7H9F7O4S
Molecular Weight322.20 g/mol
Exact Mass322.01
IUPAC Name2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid
SMILESCC(F)(F)C(F)(F)C(F)(OCS(=O)(=O)O)C(C)(F)F
InChIInChI=1S/C7H9F7O4S/c1-4(8,9)6(12,13)7(14,5(2,10)11)18-3-19(15,16)17/h3H2,1-2H3,(H,15,16,17)
InChIKeyVEODSAISQCDGIL-UHFFFAOYSA-N
XLogP2.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid?
The IUPAC name of 2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid (CID 87982418) is 2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid.
What is the SMILES notation for 2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid?
The canonical SMILES for 2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid is CC(F)(F)C(F)(F)C(F)(OCS(=O)(=O)O)C(C)(F)F.
What is the InChIKey of 2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid?
The InChIKey is VEODSAISQCDGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F7O4S/c1-4(8,9)6(12,13)7(14,5(2,10)11)18-3-19(15,16)17/h3H2,1-2H3,(H,15,16,17).
What are the key properties of 2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid?
2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid has a molecular weight of 322.20 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,5,5-heptafluorohexan-3-yloxymethanesulfonic acid is sourced from PubChem (CID 87982418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).