4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate

C27H15F4I2O8S2- — CID 177277159

IUPAC4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1cc(C)c(C(=O)Oc2cc(I)c(S(=O)(=O)Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)c3cccc(I)c23)c(C)c1
InChIInChI=1S/C27H16F4I2O8S2/c1-4-13-8-11(2)18(12(3)9-13)27(34)40-17-10-16(33)25(14-6-5-7-15(32)19(14)17)43(38,39)41-24-20(28)22(30)26(42(35,36)37)23(31)21(24)29/h4-10H,1H2,2-3H3,(H,35,36,37)/p-1
InChIKeyOSZRCAKLOPIUBT-UHFFFAOYSA-M
MW861.34 g/mol
LogP6.76
Rot. Bonds7

About 4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 177277159) has the molecular formula C27H15F4I2O8S2- and a molecular weight of 861.34 g/mol. Its IUPAC name is 4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID177277159
Molecular FormulaC27H15F4I2O8S2-
Molecular Weight861.34 g/mol
Exact Mass860.82
IUPAC Name4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1cc(C)c(C(=O)Oc2cc(I)c(S(=O)(=O)Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)c3cccc(I)c23)c(C)c1
InChIInChI=1S/C27H16F4I2O8S2/c1-4-13-8-11(2)18(12(3)9-13)27(34)40-17-10-16(33)25(14-6-5-7-15(32)19(14)17)43(38,39)41-24-20(28)22(30)26(42(35,36)37)23(31)21(24)29/h4-10H,1H2,2-3H3,(H,35,36,37)/p-1
InChIKeyOSZRCAKLOPIUBT-UHFFFAOYSA-M
XLogP6.76
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.34
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 177277159) is 4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate is C=Cc1cc(C)c(C(=O)Oc2cc(I)c(S(=O)(=O)Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)c3cccc(I)c23)c(C)c1.
What is the InChIKey of 4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is OSZRCAKLOPIUBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H16F4I2O8S2/c1-4-13-8-11(2)18(12(3)9-13)27(34)40-17-10-16(33)25(14-6-5-7-15(32)19(14)17)43(38,39)41-24-20(28)22(30)26(42(35,36)37)23(31)21(24)29/h4-10H,1H2,2-3H3,(H,35,36,37)/p-1.
What are the key properties of 4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 861.34 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethenyl-2,6-dimethylbenzoyl)oxy-2,5-diiodonaphthalen-1-yl]sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 177277159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).