3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid

C7H5F11O3S — CID 23136197

IUPAC3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F11O3S/c8-3(9,1-2-22(19,20)21)4(10,11)5(12,13)6(14,15)7(16,17)18/h1-2H2,(H,19,20,21)
InChIKeyKBTLKULFJCHRQJ-UHFFFAOYSA-N
MW378.16 g/mol
LogP3.37
Rot. Bonds6

About 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid

3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid (PubChem CID 23136197) has the molecular formula C7H5F11O3S and a molecular weight of 378.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid
PubChem CID23136197
Molecular FormulaC7H5F11O3S
Molecular Weight378.16 g/mol
Exact Mass377.98
IUPAC Name3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F11O3S/c8-3(9,1-2-22(19,20)21)4(10,11)5(12,13)6(14,15)7(16,17)18/h1-2H2,(H,19,20,21)
InChIKeyKBTLKULFJCHRQJ-UHFFFAOYSA-N
XLogP3.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.16
LogP ≤ 53.37
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 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid (CID 23136197) is 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid is O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid?
The InChIKey is KBTLKULFJCHRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F11O3S/c8-3(9,1-2-22(19,20)21)4(10,11)5(12,13)6(14,15)7(16,17)18/h1-2H2,(H,19,20,21).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid?
3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid has a molecular weight of 378.16 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptane-1-sulfonic acid is sourced from PubChem (CID 23136197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).