4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C17H5F4I2O5S- — CID 176603751

IUPAC4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc2ccccc2c1I
InChIInChI=1S/C17H6F4I2O5S/c18-10-12(20)16(29(25,26)27)13(21)11(19)15(10)28-17(24)9-8(22)5-6-3-1-2-4-7(6)14(9)23/h1-5H,(H,25,26,27)/p-1
InChIKeyOVBIZXULBDLIDQ-UHFFFAOYSA-M
MW651.09 g/mol
LogP4.73
Rot. Bonds3

About 4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176603751) has the molecular formula C17H5F4I2O5S- and a molecular weight of 651.09 g/mol. Its IUPAC name is 4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176603751
Molecular FormulaC17H5F4I2O5S-
Molecular Weight651.09 g/mol
Exact Mass650.79
IUPAC Name4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc2ccccc2c1I
InChIInChI=1S/C17H6F4I2O5S/c18-10-12(20)16(29(25,26)27)13(21)11(19)15(10)28-17(24)9-8(22)5-6-3-1-2-4-7(6)14(9)23/h1-5H,(H,25,26,27)/p-1
InChIKeyOVBIZXULBDLIDQ-UHFFFAOYSA-M
XLogP4.73
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.09
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176603751) is 4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc2ccccc2c1I.
What is the InChIKey of 4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is OVBIZXULBDLIDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H6F4I2O5S/c18-10-12(20)16(29(25,26)27)13(21)11(19)15(10)28-17(24)9-8(22)5-6-3-1-2-4-7(6)14(9)23/h1-5H,(H,25,26,27)/p-1.
What are the key properties of 4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 651.09 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diiodonaphthalene-2-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176603751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).