2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate

C17H10F2I3O5S- — CID 176605116

IUPAC2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c2c1CCCC2)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H11F2I3O5S/c18-12-13(19)16(28(24,25)26)9-4-2-1-3-8(9)15(12)27-17(23)10-5-7(20)6-11(21)14(10)22/h5-6H,1-4H2,(H,24,25,26)/p-1
InChIKeyAPJSTYAESJYRNT-UHFFFAOYSA-M
MW745.04 g/mol
LogP4.78
Rot. Bonds3

About 2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate

2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate (PubChem CID 176605116) has the molecular formula C17H10F2I3O5S- and a molecular weight of 745.04 g/mol. Its IUPAC name is 2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate.

Molecular Properties

Compound Name2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
PubChem CID176605116
Molecular FormulaC17H10F2I3O5S-
Molecular Weight745.04 g/mol
Exact Mass744.74
IUPAC Name2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c2c1CCCC2)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H11F2I3O5S/c18-12-13(19)16(28(24,25)26)9-4-2-1-3-8(9)15(12)27-17(23)10-5-7(20)6-11(21)14(10)22/h5-6H,1-4H2,(H,24,25,26)/p-1
InChIKeyAPJSTYAESJYRNT-UHFFFAOYSA-M
XLogP4.78
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.04
LogP ≤ 54.78
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 2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
The IUPAC name of 2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate (CID 176605116) is 2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate.
What is the SMILES notation for 2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
The canonical SMILES for 2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c2c1CCCC2)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
The InChIKey is APJSTYAESJYRNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11F2I3O5S/c18-12-13(19)16(28(24,25)26)9-4-2-1-3-8(9)15(12)27-17(23)10-5-7(20)6-11(21)14(10)22/h5-6H,1-4H2,(H,24,25,26)/p-1.
What are the key properties of 2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate has a molecular weight of 745.04 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate is sourced from PubChem (CID 176605116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).