sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate

C25H29F18NaO7S — CID 20768677

IUPACsodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate
SMILESO=C(CC(CSOO[O-])C(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C25H30F18O7S.Na/c26-18(27,20(30,31)22(34,35)24(38,39)40)9-5-1-3-7-11-47-16(44)13-15(14-51-50-49-46)17(45)48-12-8-4-2-6-10-19(28,29)21(32,33)23(36,37)25(41,42)43;/h15,46H,1-14H2;/q;+1/p-1
InChIKeyWDXWKHHALQIALO-UHFFFAOYSA-M
MW838.52 g/mol
LogP5.79
Rot. Bonds25

About sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate

sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate (PubChem CID 20768677) has the molecular formula C25H29F18NaO7S and a molecular weight of 838.52 g/mol. Its IUPAC name is sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate.

Molecular Properties

Compound Namesodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate
PubChem CID20768677
Molecular FormulaC25H29F18NaO7S
Molecular Weight838.52 g/mol
Exact Mass838.12
IUPAC Namesodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate
SMILESO=C(CC(CSOO[O-])C(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C25H30F18O7S.Na/c26-18(27,20(30,31)22(34,35)24(38,39)40)9-5-1-3-7-11-47-16(44)13-15(14-51-50-49-46)17(45)48-12-8-4-2-6-10-19(28,29)21(32,33)23(36,37)25(41,42)43;/h15,46H,1-14H2;/q;+1/p-1
InChIKeyWDXWKHHALQIALO-UHFFFAOYSA-M
XLogP5.79
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate with MolForge

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Related Compounds

sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
CID 20783125
lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 20783178
sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate
CID 58883987
lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 23574208
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
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112
10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluorononadecyl prop-2-enoate
CID 175938284
sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate
CID 101434204
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl carbonate
CID 158963713
2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium
CID 20768663

Frequently Asked Questions

What is the IUPAC name of sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate?
The IUPAC name of sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate (CID 20768677) is sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate.
What is the SMILES notation for sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate?
The canonical SMILES for sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate is O=C(CC(CSOO[O-])C(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate?
The InChIKey is WDXWKHHALQIALO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30F18O7S.Na/c26-18(27,20(30,31)22(34,35)24(38,39)40)9-5-1-3-7-11-47-16(44)13-15(14-51-50-49-46)17(45)48-12-8-4-2-6-10-19(28,29)21(32,33)23(36,37)25(41,42)43;/h15,46H,1-14H2;/q;+1/p-1.
What are the key properties of sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate?
sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate has a molecular weight of 838.52 g/mol, XLogP of 5.79, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate is sourced from PubChem (CID 20768677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).