3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid

C7H9F7O4S — CID 87382842

IUPAC3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F7O4S/c8-5(9,6(10,11)7(12,13)14)4-18-2-1-3-19(15,16)17/h1-4H2,(H,15,16,17)
InChIKeyVAEDRWLGYYLGSX-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.11
Rot. Bonds7

About 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid

3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid (PubChem CID 87382842) has the molecular formula C7H9F7O4S and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid
PubChem CID87382842
Molecular FormulaC7H9F7O4S
Molecular Weight322.20 g/mol
Exact Mass322.01
IUPAC Name3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F7O4S/c8-5(9,6(10,11)7(12,13)14)4-18-2-1-3-19(15,16)17/h1-4H2,(H,15,16,17)
InChIKeyVAEDRWLGYYLGSX-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid (CID 87382842) is 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid is O=S(=O)(O)CCCOCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid?
The InChIKey is VAEDRWLGYYLGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F7O4S/c8-5(9,6(10,11)7(12,13)14)4-18-2-1-3-19(15,16)17/h1-4H2,(H,15,16,17).
What are the key properties of 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid?
3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid has a molecular weight of 322.20 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1-sulfonic acid is sourced from PubChem (CID 87382842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).