3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate

C74H54F15I14O35S5-5 — CID 158474924

IUPAC3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)cc(I)c(O)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OC1C2CC3C(OC(=O)C31)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1CC2CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2)c1cc(I)cc(I)c1I.O=C(OC1CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1)c1cc(I)cc(I)c1I
InChIInChI=1S/C19H14F3I3O9S.C18H16F3I3O7S.C17H16F3I3O7S.C10H6F3I3O6S.C10H7F3I2O6S/c20-19(21,22)10(4-35(29,30)31)32-17(27)11-6-3-7-12(18(28)34-15(7)11)14(6)33-16(26)8-1-5(23)2-9(24)13(8)25;19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-7-1-9(10)13(3-7)30-17(26)11-4-8(22)5-12(23)15(11)24;18-17(19,20)13(7-31(26,27)28)30-15(24)8-2-1-3-10(4-8)29-16(25)11-5-9(21)6-12(22)14(11)23;11-10(12,13)5(2-23(19,20)21)22-9(18)6-3(14)1-4(15)8(17)7(6)16;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16/h1-2,6-7,10-12,14-15H,3-4H2,(H,29,30,31);4-5,7,9-10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);1,5,17H,2H2,(H,19,20,21);1-2,7,16H,3H2,(H,18,19,20)/p-5
InChIKeyHGUVBMIWPGVACT-UHFFFAOYSA-I
MW3725.17 g/mol
LogP16.25
Rot. Bonds26

About 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate

3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 158474924) has the molecular formula C74H54F15I14O35S5-5 and a molecular weight of 3725.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
PubChem CID158474924
Molecular FormulaC74H54F15I14O35S5-5
Molecular Weight3725.17 g/mol
Exact Mass3723.75
IUPAC Name3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)cc(I)c(O)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OC1C2CC3C(OC(=O)C31)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1CC2CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2)c1cc(I)cc(I)c1I.O=C(OC1CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1)c1cc(I)cc(I)c1I
InChIInChI=1S/C19H14F3I3O9S.C18H16F3I3O7S.C17H16F3I3O7S.C10H6F3I3O6S.C10H7F3I2O6S/c20-19(21,22)10(4-35(29,30)31)32-17(27)11-6-3-7-12(18(28)34-15(7)11)14(6)33-16(26)8-1-5(23)2-9(24)13(8)25;19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-7-1-9(10)13(3-7)30-17(26)11-4-8(22)5-12(23)15(11)24;18-17(19,20)13(7-31(26,27)28)30-15(24)8-2-1-3-10(4-8)29-16(25)11-5-9(21)6-12(22)14(11)23;11-10(12,13)5(2-23(19,20)21)22-9(18)6-3(14)1-4(15)8(17)7(6)16;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16/h1-2,6-7,10-12,14-15H,3-4H2,(H,29,30,31);4-5,7,9-10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);1,5,17H,2H2,(H,19,20,21);1-2,7,16H,3H2,(H,18,19,20)/p-5
InChIKeyHGUVBMIWPGVACT-UHFFFAOYSA-I
XLogP16.25
TPSA563.16 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003725.17
LogP ≤ 516.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate (CID 158474924) is 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)cc(I)c(O)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OC1C2CC3C(OC(=O)C31)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1CC2CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2)c1cc(I)cc(I)c1I.O=C(OC1CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1)c1cc(I)cc(I)c1I.
What is the InChIKey of 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?
The InChIKey is HGUVBMIWPGVACT-UHFFFAOYSA-I. The full InChI is InChI=1S/C19H14F3I3O9S.C18H16F3I3O7S.C17H16F3I3O7S.C10H6F3I3O6S.C10H7F3I2O6S/c20-19(21,22)10(4-35(29,30)31)32-17(27)11-6-3-7-12(18(28)34-15(7)11)14(6)33-16(26)8-1-5(23)2-9(24)13(8)25;19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-7-1-9(10)13(3-7)30-17(26)11-4-8(22)5-12(23)15(11)24;18-17(19,20)13(7-31(26,27)28)30-15(24)8-2-1-3-10(4-8)29-16(25)11-5-9(21)6-12(22)14(11)23;11-10(12,13)5(2-23(19,20)21)22-9(18)6-3(14)1-4(15)8(17)7(6)16;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16/h1-2,6-7,10-12,14-15H,3-4H2,(H,29,30,31);4-5,7,9-10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);1,5,17H,2H2,(H,19,20,21);1-2,7,16H,3H2,(H,18,19,20)/p-5.
What are the key properties of 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?
3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 3725.17 g/mol, XLogP of 16.25, 26 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158474924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).