sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate

C12H4F13NaO4S — CID 162396516

IUPACsodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C12H5F13O4S.Na/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)29-5-1-3-6(4-2-5)30(26,27)28;/h1-4H,(H,26,27,28);/q;+1/p-1
InChIKeyHXARQKHOGNSGJS-UHFFFAOYSA-M
MW514.19 g/mol
LogP1.67
Rot. Bonds7

About sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate

sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate (PubChem CID 162396516) has the molecular formula C12H4F13NaO4S and a molecular weight of 514.19 g/mol. Its IUPAC name is sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate
PubChem CID162396516
Molecular FormulaC12H4F13NaO4S
Molecular Weight514.19 g/mol
Exact Mass513.95
IUPAC Namesodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C12H5F13O4S.Na/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)29-5-1-3-6(4-2-5)30(26,27)28;/h1-4H,(H,26,27,28);/q;+1/p-1
InChIKeyHXARQKHOGNSGJS-UHFFFAOYSA-M
XLogP1.67
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.19
LogP ≤ 51.67
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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate?
The IUPAC name of sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate (CID 162396516) is sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate.
What is the SMILES notation for sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate?
The canonical SMILES for sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)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)F)cc1.[Na+].
What is the InChIKey of sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate?
The InChIKey is HXARQKHOGNSGJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H5F13O4S.Na/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)29-5-1-3-6(4-2-5)30(26,27)28;/h1-4H,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate?
sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate has a molecular weight of 514.19 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonate is sourced from PubChem (CID 162396516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).