1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate

C19H6F6I3O6S- — CID 176596797

IUPAC1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate
SMILESO=C(OCCOc1c(F)c(F)c2c(F)c(S(=O)(=O)[O-])c(F)c(F)c2c1F)c1cc(I)cc(I)c1I
InChIInChI=1S/C19H7F6I3O6S/c20-10-9-8(11(21)15(25)18(13(9)23)35(30,31)32)12(22)17(14(10)24)33-1-2-34-19(29)6-3-5(26)4-7(27)16(6)28/h3-4H,1-2H2,(H,30,31,32)/p-1
InChIKeyXMBDCIXUHSVEPY-UHFFFAOYSA-M
MW857.02 g/mol
LogP5.63
Rot. Bonds6

About 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate

1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate (PubChem CID 176596797) has the molecular formula C19H6F6I3O6S- and a molecular weight of 857.02 g/mol. Its IUPAC name is 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate.

Molecular Properties

Compound Name1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate
PubChem CID176596797
Molecular FormulaC19H6F6I3O6S-
Molecular Weight857.02 g/mol
Exact Mass856.69
IUPAC Name1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate
SMILESO=C(OCCOc1c(F)c(F)c2c(F)c(S(=O)(=O)[O-])c(F)c(F)c2c1F)c1cc(I)cc(I)c1I
InChIInChI=1S/C19H7F6I3O6S/c20-10-9-8(11(21)15(25)18(13(9)23)35(30,31)32)12(22)17(14(10)24)33-1-2-34-19(29)6-3-5(26)4-7(27)16(6)28/h3-4H,1-2H2,(H,30,31,32)/p-1
InChIKeyXMBDCIXUHSVEPY-UHFFFAOYSA-M
XLogP5.63
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.02
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate?
The IUPAC name of 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate (CID 176596797) is 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate.
What is the SMILES notation for 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate?
The canonical SMILES for 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate is O=C(OCCOc1c(F)c(F)c2c(F)c(S(=O)(=O)[O-])c(F)c(F)c2c1F)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate?
The InChIKey is XMBDCIXUHSVEPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H7F6I3O6S/c20-10-9-8(11(21)15(25)18(13(9)23)35(30,31)32)12(22)17(14(10)24)33-1-2-34-19(29)6-3-5(26)4-7(27)16(6)28/h3-4H,1-2H2,(H,30,31,32)/p-1.
What are the key properties of 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate?
1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate has a molecular weight of 857.02 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonate is sourced from PubChem (CID 176596797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).