2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid

C27H18F26O7S — CID 87564889

IUPAC2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid
SMILESCc1ccc(S(=O)(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C27H18F26O7S/c1-10-2-4-11(5-3-10)61(58,59)60-15(14(56)57,8-9-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53)12(13(54)55)6-7-16(28,29)18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50/h2-5,12H,6-9H2,1H3,(H,54,55)(H,56,57)
InChIKeyQKONGMGLUZDIQY-UHFFFAOYSA-N
MW980.45 g/mol
LogP10.26
Rot. Bonds20

About 2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid

2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid (PubChem CID 87564889) has the molecular formula C27H18F26O7S and a molecular weight of 980.45 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid
PubChem CID87564889
Molecular FormulaC27H18F26O7S
Molecular Weight980.45 g/mol
Exact Mass980.04
IUPAC Name2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid
SMILESCc1ccc(S(=O)(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C27H18F26O7S/c1-10-2-4-11(5-3-10)61(58,59)60-15(14(56)57,8-9-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53)12(13(54)55)6-7-16(28,29)18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50/h2-5,12H,6-9H2,1H3,(H,54,55)(H,56,57)
InChIKeyQKONGMGLUZDIQY-UHFFFAOYSA-N
XLogP10.26
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.45
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid (CID 87564889) is 2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid is Cc1ccc(S(=O)(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid?
The InChIKey is QKONGMGLUZDIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F26O7S/c1-10-2-4-11(5-3-10)61(58,59)60-15(14(56)57,8-9-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53)12(13(54)55)6-7-16(28,29)18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50/h2-5,12H,6-9H2,1H3,(H,54,55)(H,56,57).
What are the key properties of 2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid?
2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid has a molecular weight of 980.45 g/mol, XLogP of 10.26, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyloxy-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanedioic acid is sourced from PubChem (CID 87564889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).