3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate

C32H10F6I9O11S- — CID 167388491

IUPAC3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C32H11F6I9O11S/c33-31(34,35)30(32(36,37)38,9-59(52,53)54)58-29(51)16-8-14(27(49)56-24-19(44)3-11(40)4-20(24)45)13(26(48)55-23-17(42)1-10(39)2-18(23)43)7-15(16)28(50)57-25-21(46)5-12(41)6-22(25)47/h1-8H,9H2,(H,52,53,54)/p-1
InChIKeyCAUFWJZLJWAPOI-UHFFFAOYSA-M
MW1858.61 g/mol
LogP11.35
Rot. Bonds10

About 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate

3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate (PubChem CID 167388491) has the molecular formula C32H10F6I9O11S- and a molecular weight of 1858.61 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
PubChem CID167388491
Molecular FormulaC32H10F6I9O11S-
Molecular Weight1858.61 g/mol
Exact Mass1858.13
IUPAC Name3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C32H11F6I9O11S/c33-31(34,35)30(32(36,37)38,9-59(52,53)54)58-29(51)16-8-14(27(49)56-24-19(44)3-11(40)4-20(24)45)13(26(48)55-23-17(42)1-10(39)2-18(23)43)7-15(16)28(50)57-25-21(46)5-12(41)6-22(25)47/h1-8H,9H2,(H,52,53,54)/p-1
InChIKeyCAUFWJZLJWAPOI-UHFFFAOYSA-M
XLogP11.35
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.61
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate (CID 167388491) is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate is O=C(Oc1c(I)cc(I)cc1I)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1C(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?
The InChIKey is CAUFWJZLJWAPOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H11F6I9O11S/c33-31(34,35)30(32(36,37)38,9-59(52,53)54)58-29(51)16-8-14(27(49)56-24-19(44)3-11(40)4-20(24)45)13(26(48)55-23-17(42)1-10(39)2-18(23)43)7-15(16)28(50)57-25-21(46)5-12(41)6-22(25)47/h1-8H,9H2,(H,52,53,54)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate has a molecular weight of 1858.61 g/mol, XLogP of 11.35, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 167388491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).