sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate

C13H7F13NNaO5S2 — CID 23664967

IUPACsodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C13H8F13NO5S2.Na/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)34(31,32)27-5-6-3-1-2-4-7(6)33(28,29)30;/h1-4,27H,5H2,(H,28,29,30);/q;+1/p-1
InChIKeyCBPJEOWQPIKXNL-UHFFFAOYSA-M
MW591.30 g/mol
LogP0.71
Rot. Bonds9

About sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate

sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate (PubChem CID 23664967) has the molecular formula C13H7F13NNaO5S2 and a molecular weight of 591.30 g/mol. Its IUPAC name is sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate
PubChem CID23664967
Molecular FormulaC13H7F13NNaO5S2
Molecular Weight591.30 g/mol
Exact Mass590.95
IUPAC Namesodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C13H8F13NO5S2.Na/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)34(31,32)27-5-6-3-1-2-4-7(6)33(28,29)30;/h1-4,27H,5H2,(H,28,29,30);/q;+1/p-1
InChIKeyCBPJEOWQPIKXNL-UHFFFAOYSA-M
XLogP0.71
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate?
The IUPAC name of sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate (CID 23664967) is sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate.
What is the SMILES notation for sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate?
The canonical SMILES for sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate is O=S(=O)([O-])c1ccccc1CNS(=O)(=O)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-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate?
The InChIKey is CBPJEOWQPIKXNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F13NO5S2.Na/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)34(31,32)27-5-6-3-1-2-4-7(6)33(28,29)30;/h1-4,27H,5H2,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate?
sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate has a molecular weight of 591.30 g/mol, XLogP of 0.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate is sourced from PubChem (CID 23664967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).