3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid

C7H5F11O4S — CID 139594501

IUPAC3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F11O4S/c8-3(9,1-2(19)23(20,21)22)4(10,11)5(12,13)6(14,15)7(16,17)18/h2,19H,1H2,(H,20,21,22)
InChIKeyCDZUVFCZDWZHHN-UHFFFAOYSA-N
MW394.16 g/mol
LogP2.69
Rot. Bonds6

About 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid

3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid (PubChem CID 139594501) has the molecular formula C7H5F11O4S and a molecular weight of 394.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid
PubChem CID139594501
Molecular FormulaC7H5F11O4S
Molecular Weight394.16 g/mol
Exact Mass393.97
IUPAC Name3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F11O4S/c8-3(9,1-2(19)23(20,21)22)4(10,11)5(12,13)6(14,15)7(16,17)18/h2,19H,1H2,(H,20,21,22)
InChIKeyCDZUVFCZDWZHHN-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.16
LogP ≤ 52.69
H-Bond Donors ≤ 52
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 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid (CID 139594501) is 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid is O=S(=O)(O)C(O)CC(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-undecafluoro-1-hydroxyheptane-1-sulfonic acid?
The InChIKey is CDZUVFCZDWZHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F11O4S/c8-3(9,1-2(19)23(20,21)22)4(10,11)5(12,13)6(14,15)7(16,17)18/h2,19H,1H2,(H,20,21,22).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid?
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid has a molecular weight of 394.16 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptane-1-sulfonic acid is sourced from PubChem (CID 139594501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).