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

C13H2F25NaO4S — CID 58963598

IUPACsodium 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
SMILESO=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C13H3F25O4S.Na/c14-2(15,1-42-43(39,40)41)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38;/h1H2,(H,39,40,41);/q;+1/p-1
InChIKeyCQIIHIMWMLVXNK-UHFFFAOYSA-M
MW752.16 g/mol
LogP4.02
Rot. Bonds13

About 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

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 (PubChem CID 58963598) has the molecular formula C13H2F25NaO4S and a molecular weight of 752.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium 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
PubChem CID58963598
Molecular FormulaC13H2F25NaO4S
Molecular Weight752.16 g/mol
Exact Mass751.92
IUPAC Namesodium 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
SMILESO=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C13H3F25O4S.Na/c14-2(15,1-42-43(39,40)41)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38;/h1H2,(H,39,40,41);/q;+1/p-1
InChIKeyCQIIHIMWMLVXNK-UHFFFAOYSA-M
XLogP4.02
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.16
LogP ≤ 54.02
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'}

Analyze 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 with MolForge

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Related Compounds

8:2 FTOH-Sulfate
CID 15936172
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl trifluoromethanesulfonate
CID 11016909
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl hydrogen sulfate
CID 91350838
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 71750811
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
CID 71750813
Sodium 2,2,3,3,4,4,5,5,6,6,7,7adodecafluoroheptyl sulfate
CID 101089828
1h,1h,2h,2h-perfluorotetradecanol sulfate ammonium salt
CID 138395091
Ammonium 2-(perfluorodecanyl)ethylsulfate (1:1)
CID 138395093
1h,1h,2h,2h-perfluorodecanol sulfate ammonium salt
CID 138395094
1h,1h,2h,2h-perfluorooctanol sulfate ammonium salt
CID 138395095
10:2 Fluorotelomer sulfate
CID 22639323
12:2 Fluorotelomer sulfate
CID 138395092

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecyl sulfate?
The InChIKey is CQIIHIMWMLVXNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H3F25O4S.Na/c14-2(15,1-42-43(39,40)41)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38;/h1H2,(H,39,40,41);/q;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 752.16 g/mol, XLogP of 4.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecyl sulfate is sourced from PubChem (CID 58963598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).