bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate

C27H18F26O7S — CID 87671336

IUPACbis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCc1ccc(S(=O)(=O)OC(CC(=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/C27H18F26O7S/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/h2-5,13H,6-10H2,1H3
InChIKeyJNALFVIAOYNKBG-UHFFFAOYSA-N
MW980.45 g/mol
LogP9.80
Rot. Bonds20

About bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate

bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate (PubChem CID 87671336) has the molecular formula C27H18F26O7S and a molecular weight of 980.45 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate
PubChem CID87671336
Molecular FormulaC27H18F26O7S
Molecular Weight980.45 g/mol
Exact Mass980.04
IUPAC Namebis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCc1ccc(S(=O)(=O)OC(CC(=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/C27H18F26O7S/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/h2-5,13H,6-10H2,1H3
InChIKeyJNALFVIAOYNKBG-UHFFFAOYSA-N
XLogP9.80
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.45
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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) 2-(4-methylphenyl)sulfonyloxybutanedioate?
The IUPAC name of bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate (CID 87671336) is bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate.
What is the SMILES notation for bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate?
The canonical SMILES for bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate is Cc1ccc(S(=O)(=O)OC(CC(=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) 2-(4-methylphenyl)sulfonyloxybutanedioate?
The InChIKey is JNALFVIAOYNKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F26O7S/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/h2-5,13H,6-10H2,1H3.
What are the key properties of bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate?
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate has a molecular weight of 980.45 g/mol, XLogP of 9.80, 20 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) 2-(4-methylphenyl)sulfonyloxybutanedioate is sourced from PubChem (CID 87671336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).