sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate

C20H12F25NaO7S — CID 23600019

About sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate

sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate (PubChem CID 23600019) has the molecular formula C20H12F25NaO7S and a molecular weight of 894.32 g/mol. Its IUPAC name is sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate.

Molecular Properties

• Compound Name: sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
• PubChem CID: 23600019
• Molecular Formula: C20H12F25NaO7S
• Molecular Weight: 894.32 g/mol
• Exact Mass: 893.98
• IUPAC Name: sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
• SMILES: O=C(CC(SOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(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/C20H13F25O7S.Na/c21-9(22)12(27,28)15(33,34)17(37,38)18(39,40)16(35,36)13(29,30)10(23,24)1-3-49-7(46)5-6(53-52-51-48)8(47)50-4-2-11(25,26)14(31,32)19(41,42)20(43,44)45;/h6,9,48H,1-5H2;/q;+1/p-1
• InChIKey: BWNBPPVBEKTKFH-UHFFFAOYSA-M
• XLogP: 4.67
• TPSA: 94.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	894.32
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?

The IUPAC name of sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate (CID 23600019) is sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate.

What is the SMILES notation for sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?

The canonical SMILES for sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate is O=C(CC(SOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(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 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?

The InChIKey is BWNBPPVBEKTKFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13F25O7S.Na/c21-9(22)12(27,28)15(33,34)17(37,38)18(39,40)16(35,36)13(29,30)10(23,24)1-3-49-7(46)5-6(53-52-51-48)8(47)50-4-2-11(25,26)14(31,32)19(41,42)20(43,44)45;/h6,9,48H,1-5H2;/q;+1/p-1.

What are the key properties of sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?

sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate has a molecular weight of 894.32 g/mol, XLogP of 4.67, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate is sourced from PubChem (CID 23600019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).