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

C19H7F6I3O6S — CID 176596798

IUPAC1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid
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)
InChIKeyXMBDCIXUHSVEPY-UHFFFAOYSA-N
MW858.03 g/mol
LogP5.97
Rot. Bonds6

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

1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid (PubChem CID 176596798) has the molecular formula C19H7F6I3O6S and a molecular weight of 858.03 g/mol. Its IUPAC name is 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid
PubChem CID176596798
Molecular FormulaC19H7F6I3O6S
Molecular Weight858.03 g/mol
Exact Mass857.70
IUPAC Name1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid
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)
InChIKeyXMBDCIXUHSVEPY-UHFFFAOYSA-N
XLogP5.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.03
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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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-sulfonic acid?
The IUPAC name of 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid (CID 176596798) is 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid.
What is the SMILES notation for 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid?
The canonical SMILES for 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid 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-sulfonic acid?
The InChIKey is XMBDCIXUHSVEPY-UHFFFAOYSA-N. 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).
What are the key properties of 1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid?
1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid has a molecular weight of 858.03 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-sulfonic acid is sourced from PubChem (CID 176596798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).