sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate

C15H4F19NaO4S — CID 23674883

IUPACsodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(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)cc1.[Na+]
InChIInChI=1S/C15H5F19O4S.Na/c16-7(17,8(18,19)10(22,23)12(26,27)14(30,31)32)9(20,21)11(24,25)13(28,29)15(33,34)38-5-1-3-6(4-2-5)39(35,36)37;/h1-4H,(H,35,36,37);/q;+1/p-1
InChIKeyWEKFOCTWTWPVEG-UHFFFAOYSA-M
MW664.21 g/mol
LogP3.58
Rot. Bonds10

About sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate

sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate (PubChem CID 23674883) has the molecular formula C15H4F19NaO4S and a molecular weight of 664.21 g/mol. Its IUPAC name is sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate
PubChem CID23674883
Molecular FormulaC15H4F19NaO4S
Molecular Weight664.21 g/mol
Exact Mass663.94
IUPAC Namesodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(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)cc1.[Na+]
InChIInChI=1S/C15H5F19O4S.Na/c16-7(17,8(18,19)10(22,23)12(26,27)14(30,31)32)9(20,21)11(24,25)13(28,29)15(33,34)38-5-1-3-6(4-2-5)39(35,36)37;/h1-4H,(H,35,36,37);/q;+1/p-1
InChIKeyWEKFOCTWTWPVEG-UHFFFAOYSA-M
XLogP3.58
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.21
LogP ≤ 53.58
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate?
The IUPAC name of sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate (CID 23674883) is sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate.
What is the SMILES notation for sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate?
The canonical SMILES for sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate is O=S(=O)([O-])c1ccc(OC(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)cc1.[Na+].
What is the InChIKey of sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate?
The InChIKey is WEKFOCTWTWPVEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H5F19O4S.Na/c16-7(17,8(18,19)10(22,23)12(26,27)14(30,31)32)9(20,21)11(24,25)13(28,29)15(33,34)38-5-1-3-6(4-2-5)39(35,36)37;/h1-4H,(H,35,36,37);/q;+1/p-1.
What are the key properties of sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate?
sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate has a molecular weight of 664.21 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonate is sourced from PubChem (CID 23674883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).