3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid

C22H14F3I3O7S — CID 134237644

IUPAC3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)(OC(=O)c1ccc2cc(C(=O)Oc3c(I)cc(I)cc3I)ccc2c1)C(F)(F)F
InChIInChI=1S/C22H14F3I3O7S/c1-21(22(23,24)25,10-36(31,32)33)35-20(30)14-5-3-11-6-13(4-2-12(11)7-14)19(29)34-18-16(27)8-15(26)9-17(18)28/h2-9H,10H2,1H3,(H,31,32,33)
InChIKeyTUNMIYINXVUMRR-UHFFFAOYSA-N
MW860.12 g/mol
LogP6.24
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 134237644) has the molecular formula C22H14F3I3O7S and a molecular weight of 860.12 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
PubChem CID134237644
Molecular FormulaC22H14F3I3O7S
Molecular Weight860.12 g/mol
Exact Mass859.75
IUPAC Name3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)(OC(=O)c1ccc2cc(C(=O)Oc3c(I)cc(I)cc3I)ccc2c1)C(F)(F)F
InChIInChI=1S/C22H14F3I3O7S/c1-21(22(23,24)25,10-36(31,32)33)35-20(30)14-5-3-11-6-13(4-2-12(11)7-14)19(29)34-18-16(27)8-15(26)9-17(18)28/h2-9H,10H2,1H3,(H,31,32,33)
InChIKeyTUNMIYINXVUMRR-UHFFFAOYSA-N
XLogP6.24
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.12
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid (CID 134237644) is 3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid is CC(CS(=O)(=O)O)(OC(=O)c1ccc2cc(C(=O)Oc3c(I)cc(I)cc3I)ccc2c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is TUNMIYINXVUMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3I3O7S/c1-21(22(23,24)25,10-36(31,32)33)35-20(30)14-5-3-11-6-13(4-2-12(11)7-14)19(29)34-18-16(27)8-15(26)9-17(18)28/h2-9H,10H2,1H3,(H,31,32,33).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 860.12 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).