sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate

C18H9F14NaO3S — CID 139970154

IUPACsodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cccc2c1.[Na+]
InChIInChI=1S/C18H10F14O3S.Na/c19-12(20)14(23,24)16(27,28)18(31,32)17(29,30)15(25,26)13(21,22)7-9-3-1-2-8-6-10(36(33,34)35)4-5-11(8)9;/h1-6,12H,7H2,(H,33,34,35);/q;+1/p-1
InChIKeyJCEFFKJIEJRPDD-UHFFFAOYSA-M
MW594.30 g/mol
LogP3.37
Rot. Bonds9

About sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate

sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate (PubChem CID 139970154) has the molecular formula C18H9F14NaO3S and a molecular weight of 594.30 g/mol. Its IUPAC name is sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate
PubChem CID139970154
Molecular FormulaC18H9F14NaO3S
Molecular Weight594.30 g/mol
Exact Mass593.99
IUPAC Namesodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cccc2c1.[Na+]
InChIInChI=1S/C18H10F14O3S.Na/c19-12(20)14(23,24)16(27,28)18(31,32)17(29,30)15(25,26)13(21,22)7-9-3-1-2-8-6-10(36(33,34)35)4-5-11(8)9;/h1-6,12H,7H2,(H,33,34,35);/q;+1/p-1
InChIKeyJCEFFKJIEJRPDD-UHFFFAOYSA-M
XLogP3.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.30
LogP ≤ 53.37
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate?
The IUPAC name of sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate (CID 139970154) is sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate?
The canonical SMILES for sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate is O=S(=O)([O-])c1ccc2c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cccc2c1.[Na+].
What is the InChIKey of sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate?
The InChIKey is JCEFFKJIEJRPDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H10F14O3S.Na/c19-12(20)14(23,24)16(27,28)18(31,32)17(29,30)15(25,26)13(21,22)7-9-3-1-2-8-6-10(36(33,34)35)4-5-11(8)9;/h1-6,12H,7H2,(H,33,34,35);/q;+1/p-1.
What are the key properties of sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate?
sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate has a molecular weight of 594.30 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate is sourced from PubChem (CID 139970154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).