1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid

C7HF19O3S2 — CID 139596366

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C7HF19O3S2/c8-1(9,2(10,11)4(14,15)6(18,19)30(27,28)29)3(12,13)5(16,17)7(20,21)31(22,23,24,25)26/h(H,27,28,29)
InChIKeyOBNMRCHHPLBKRY-UHFFFAOYSA-N
MW558.18 g/mol
LogP6.53
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid (PubChem CID 139596366) has the molecular formula C7HF19O3S2 and a molecular weight of 558.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid
PubChem CID139596366
Molecular FormulaC7HF19O3S2
Molecular Weight558.18 g/mol
Exact Mass557.91
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C7HF19O3S2/c8-1(9,2(10,11)4(14,15)6(18,19)30(27,28)29)3(12,13)5(16,17)7(20,21)31(22,23,24,25)26/h(H,27,28,29)
InChIKeyOBNMRCHHPLBKRY-UHFFFAOYSA-N
XLogP6.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.18
LogP ≤ 56.53
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 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid (CID 139596366) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid?
The InChIKey is OBNMRCHHPLBKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF19O3S2/c8-1(9,2(10,11)4(14,15)6(18,19)30(27,28)29)3(12,13)5(16,17)7(20,21)31(22,23,24,25)26/h(H,27,28,29).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid has a molecular weight of 558.18 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-λ6-sulfanyl)heptane-1-sulfonic acid is sourced from PubChem (CID 139596366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).