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

C8F17O4S- — CID 162679404

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonate
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)/p-1
InChIKeyNRCMYBSHCHHFPE-UHFFFAOYSA-M
MW515.12 g/mol
LogP4.43
Rot. Bonds8

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonate (PubChem CID 162679404) has the molecular formula C8F17O4S- and a molecular weight of 515.12 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-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonate
PubChem CID162679404
Molecular FormulaC8F17O4S-
Molecular Weight515.12 g/mol
Exact Mass514.93
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonate
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)/p-1
InChIKeyNRCMYBSHCHHFPE-UHFFFAOYSA-M
XLogP4.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.12
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonate (CID 162679404) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonate.
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-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonate 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-sulfonate?
The InChIKey is NRCMYBSHCHHFPE-UHFFFAOYSA-M. 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)/p-1.
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-sulfonate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethoxy)heptane-1-sulfonate has a molecular weight of 515.12 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-sulfonate is sourced from PubChem (CID 162679404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).