sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate

C7H2F13NaO4S — CID 101089826

IUPACsodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate
SMILESO=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C7H3F13O4S.Na/c8-2(9,1-24-25(21,22)23)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h1H2,(H,21,22,23);/q;+1/p-1
InChIKeyQLONCGSFSZHVLX-UHFFFAOYSA-M
MW452.12 g/mol
LogP0.21
Rot. Bonds7

About sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate

sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate (PubChem CID 101089826) has the molecular formula C7H2F13NaO4S and a molecular weight of 452.12 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate
PubChem CID101089826
Molecular FormulaC7H2F13NaO4S
Molecular Weight452.12 g/mol
Exact Mass451.94
IUPAC Namesodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate
SMILESO=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C7H3F13O4S.Na/c8-2(9,1-24-25(21,22)23)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h1H2,(H,21,22,23);/q;+1/p-1
InChIKeyQLONCGSFSZHVLX-UHFFFAOYSA-M
XLogP0.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.12
LogP ≤ 50.21
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Sodium 2,2,3,3,4,4,5,5,6,6,7,7adodecafluoroheptyl sulfate
CID 101089828
1-Heptanol, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-, 1-(hydrogen sulfate)
CID 12650403
Sodium nonadecafluorodecylsulfate
CID 129760824
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl sulfurofluoridoite
CID 12653222
Sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecyl sulfate
CID 58963598
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluorooctyl sulfate
CID 140615823
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl sulfate
CID 148986246
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl sulfate
CID 153691945
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl sulfurochloridoite
CID 12711299
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl hydrogen sulfate
CID 101089827
Sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate
CID 101102715
Sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate
CID 101337598

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate?
The IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate (CID 101089826) is sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate.
What is the SMILES notation for sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate?
The canonical SMILES for sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate is O=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate?
The InChIKey is QLONCGSFSZHVLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3F13O4S.Na/c8-2(9,1-24-25(21,22)23)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h1H2,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate?
sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate has a molecular weight of 452.12 g/mol, XLogP of 0.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl sulfate is sourced from PubChem (CID 101089826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).