1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonic acid

C8HF17O4S — CID 139596291

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)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)OC(F)(F)F
InChIInChI=1S/C8HF17O4S/c9-1(10,3(13,14)5(17,18)7(21,22)30(26,27)28)2(11,12)4(15,16)6(19,20)29-8(23,24)25/h(H,26,27,28)
InChIKeyNRCMYBSHCHHFPE-UHFFFAOYSA-N
MW516.13 g/mol
LogP4.77
Rot. Bonds8

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonic acid (PubChem CID 139596291) has the molecular formula C8HF17O4S and a molecular weight of 516.13 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonic acid
PubChem CID139596291
Molecular FormulaC8HF17O4S
Molecular Weight516.13 g/mol
Exact Mass515.93
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)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)OC(F)(F)F
InChIInChI=1S/C8HF17O4S/c9-1(10,3(13,14)5(17,18)7(21,22)30(26,27)28)2(11,12)4(15,16)6(19,20)29-8(23,24)25/h(H,26,27,28)
InChIKeyNRCMYBSHCHHFPE-UHFFFAOYSA-N
XLogP4.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.13
LogP ≤ 54.77
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 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonic acid (CID 139596291) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)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-(trifluoromethoxy)heptane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)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)OC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonic acid?
The InChIKey is NRCMYBSHCHHFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF17O4S/c9-1(10,3(13,14)5(17,18)7(21,22)30(26,27)28)2(11,12)4(15,16)6(19,20)29-8(23,24)25/h(H,26,27,28).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonic acid has a molecular weight of 516.13 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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-(trifluoromethoxy)heptane-1-sulfonic acid is sourced from PubChem (CID 139596291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).