sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate

C8HF16NaO3S — CID 141492086

IUPACsodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-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)C(F)(F)F.[Na+]
InChIInChI=1S/C8H2F16O3S.Na/c9-1(3(12,13)14)2(10,11)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)28(25,26)27;/h1H,(H,25,26,27);/q;+1/p-1
InChIKeyZOPASNGEELQDGZ-UHFFFAOYSA-M
MW504.12 g/mol
LogP1.21
Rot. Bonds7

About sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate

sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate (PubChem CID 141492086) has the molecular formula C8HF16NaO3S and a molecular weight of 504.12 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate
PubChem CID141492086
Molecular FormulaC8HF16NaO3S
Molecular Weight504.12 g/mol
Exact Mass503.93
IUPAC Namesodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-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)C(F)(F)F.[Na+]
InChIInChI=1S/C8H2F16O3S.Na/c9-1(3(12,13)14)2(10,11)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)28(25,26)27;/h1H,(H,25,26,27);/q;+1/p-1
InChIKeyZOPASNGEELQDGZ-UHFFFAOYSA-M
XLogP1.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.12
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate with MolForge

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Related Compounds

dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate
CID 141492620
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate
CID 122480897
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonate
CID 122481984
potassium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate
CID 141492476
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-disulfonate
CID 58716102
1,1,2,2,3,3,4,4,5,5-decafluoropentane-1,5-disulfonate
CID 58716100
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorononane-1-sulfonate
CID 122481814
lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
CID 122481409
potassium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
CID 122481270
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,11,11,11-icosafluoroundecane-1-sulfonate
CID 141492156

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate?
The IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate (CID 141492086) is sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate?
The canonical SMILES for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-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)C(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate?
The InChIKey is ZOPASNGEELQDGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H2F16O3S.Na/c9-1(3(12,13)14)2(10,11)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)28(25,26)27;/h1H,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate?
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate has a molecular weight of 504.12 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate is sourced from PubChem (CID 141492086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).