2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

C32H22F4O9S — CID 176879583

IUPAC2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C32H22F4O9S/c33-22-24(35)29(46(40,41)42)25(36)23(34)28(22)45-32(39)21-16-10-17-20(21)31(38)44-27(17)26(16)43-30(37)18-9-15-11-5-1-3-7-13(11)19(18)14-8-4-2-6-12(14)15/h1-8,15-21,26-27H,9-10H2,(H,40,41,42)
InChIKeyANUVKBIWCGUSPP-UHFFFAOYSA-N
MW658.58 g/mol
LogP4.41
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 176879583) has the molecular formula C32H22F4O9S and a molecular weight of 658.58 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
PubChem CID176879583
Molecular FormulaC32H22F4O9S
Molecular Weight658.58 g/mol
Exact Mass658.09
IUPAC Name2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C32H22F4O9S/c33-22-24(35)29(46(40,41)42)25(36)23(34)28(22)45-32(39)21-16-10-17-20(21)31(38)44-27(17)26(16)43-30(37)18-9-15-11-5-1-3-7-13(11)19(18)14-8-4-2-6-12(14)15/h1-8,15-21,26-27H,9-10H2,(H,40,41,42)
InChIKeyANUVKBIWCGUSPP-UHFFFAOYSA-N
XLogP4.41
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (CID 176879583) is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The InChIKey is ANUVKBIWCGUSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F4O9S/c33-22-24(35)29(46(40,41)42)25(36)23(34)28(22)45-32(39)21-16-10-17-20(21)31(38)44-27(17)26(16)43-30(37)18-9-15-11-5-1-3-7-13(11)19(18)14-8-4-2-6-12(14)15/h1-8,15-21,26-27H,9-10H2,(H,40,41,42).
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid has a molecular weight of 658.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176879583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).