1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate

C7F15O4S- — CID 162679385

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C7HF15O4S/c8-1(9,3(12,13)5(16,17)26-7(20,21)22)2(10,11)4(14,15)6(18,19)27(23,24)25/h(H,23,24,25)/p-1
InChIKeyFDBWXQDTWDADFR-UHFFFAOYSA-M
MW465.11 g/mol
LogP3.79
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate (PubChem CID 162679385) has the molecular formula C7F15O4S- and a molecular weight of 465.11 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate
PubChem CID162679385
Molecular FormulaC7F15O4S-
Molecular Weight465.11 g/mol
Exact Mass464.93
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C7HF15O4S/c8-1(9,3(12,13)5(16,17)26-7(20,21)22)2(10,11)4(14,15)6(18,19)27(23,24)25/h(H,23,24,25)/p-1
InChIKeyFDBWXQDTWDADFR-UHFFFAOYSA-M
XLogP3.79
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.11
LogP ≤ 53.79
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'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate with MolForge

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Related Compounds

1-(Nonafluorobutyl)trifluoroethanesultone
CID 13030143
Potassium 3-oxaperfluorononane sulfonate
CID 102104699
5-(Perfluoromethoxy)perfluoropentane sulfonic acid
CID 138394906
OPFLSA_ii n=6
CID 139594536
6-(Perfluoromethoxy)perfluorohexane sulfonic acid
CID 139594862
Perfluoro-3-oxanonane-1-sulfonic acid
CID 22568764
Oxa-PFSAs(n9) ion
CID 162679380
Oxa-PFSAs(n5) ion
CID 162679394
ME-PFSAs(n6) ion
CID 162679399
Oxa-PFSAs(n4) ion
CID 162679401
Oxa-PFSAs(n7) ion
CID 162679404
Oxa-PFSAs(n8) ion
CID 162679421

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate (CID 162679385) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-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)OC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate?
The InChIKey is FDBWXQDTWDADFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7HF15O4S/c8-1(9,3(12,13)5(16,17)26-7(20,21)22)2(10,11)4(14,15)6(18,19)27(23,24)25/h(H,23,24,25)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate has a molecular weight of 465.11 g/mol, XLogP of 3.79, 7 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-dodecafluoro-6-(trifluoromethoxy)hexane-1-sulfonate is sourced from PubChem (CID 162679385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).