bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate

C27H16F26O7S — CID 59449618

IUPACbis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate
SMILESCc1ccc(S(=O)(=O)O/C(=C/C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H16F26O7S/c1-11-2-4-12(5-3-11)61(56,57)60-13(15(55)59-9-7-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53)10-14(54)58-8-6-16(28,29)18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50/h2-5,10H,6-9H2,1H3/b13-10+
InChIKeyOIQMJKCWYKAANJ-JLHYYAGUSA-N
MW978.43 g/mol
LogP9.93
Rot. Bonds19

About bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate

bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate (PubChem CID 59449618) has the molecular formula C27H16F26O7S and a molecular weight of 978.43 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate
PubChem CID59449618
Molecular FormulaC27H16F26O7S
Molecular Weight978.43 g/mol
Exact Mass978.02
IUPAC Namebis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate
SMILESCc1ccc(S(=O)(=O)O/C(=C/C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H16F26O7S/c1-11-2-4-12(5-3-11)61(56,57)60-13(15(55)59-9-7-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53)10-14(54)58-8-6-16(28,29)18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50/h2-5,10H,6-9H2,1H3/b13-10+
InChIKeyOIQMJKCWYKAANJ-JLHYYAGUSA-N
XLogP9.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.43
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate?
The IUPAC name of bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate (CID 59449618) is bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate.
What is the SMILES notation for bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate?
The canonical SMILES for bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate is Cc1ccc(S(=O)(=O)O/C(=C/C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate?
The InChIKey is OIQMJKCWYKAANJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H16F26O7S/c1-11-2-4-12(5-3-11)61(56,57)60-13(15(55)59-9-7-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53)10-14(54)58-8-6-16(28,29)18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50/h2-5,10H,6-9H2,1H3/b13-10+.
What are the key properties of bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate?
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate has a molecular weight of 978.43 g/mol, XLogP of 9.93, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate is sourced from PubChem (CID 59449618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).