sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate

C22H9F32NaO7S — CID 23669128

About sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate

sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 23669128) has the molecular formula C22H9F32NaO7S and a molecular weight of 1048.30 g/mol. Its IUPAC name is sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

• Compound Name: sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate
• PubChem CID: 23669128
• Molecular Formula: C22H9F32NaO7S
• Molecular Weight: 1048.30 g/mol
• Exact Mass: 1047.95
• IUPAC Name: sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate
• SMILES: O=C(CC(C(=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)S(=O)(=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.[Na+]
• InChI: InChI=1S/C22H10F32O7S.Na/c23-7(24)11(31,32)15(39,40)19(47,48)21(51,52)17(43,44)13(35,36)9(27,28)2-60-5(55)1-4(62(57,58)59)6(56)61-3-10(29,30)14(37,38)18(45,46)22(53,54)20(49,50)16(41,42)12(33,34)8(25)26;/h4,7-8H,1-3H2,(H,57,58,59);/q;+1/p-1
• InChIKey: QHBXDWMEIZAKGK-UHFFFAOYSA-M
• XLogP: 5.81
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.30
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate?

The IUPAC name of sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate (CID 23669128) is sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate.

What is the SMILES notation for sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate?

The canonical SMILES for sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate is O=C(CC(C(=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)S(=O)(=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.[Na+].

What is the InChIKey of sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate?

The InChIKey is QHBXDWMEIZAKGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H10F32O7S.Na/c23-7(24)11(31,32)15(39,40)19(47,48)21(51,52)17(43,44)13(35,36)9(27,28)2-60-5(55)1-4(62(57,58)59)6(56)61-3-10(29,30)14(37,38)18(45,46)22(53,54)20(49,50)16(41,42)12(33,34)8(25)26;/h4,7-8H,1-3H2,(H,57,58,59);/q;+1/p-1.

What are the key properties of sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate?

sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 1048.30 g/mol, XLogP of 5.81, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23669128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).