2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate

C94H48F18I22O36S4-4 — CID 158542700

IUPAC2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
SMILESCC(C(=O)Oc1c(I)cc(I)cc1I)(C(=O)Oc1c(I)cc(I)cc1I)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)F.O=C(CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)OCc1ccccc1I
InChIInChI=1S/C32H14F3I9O11S.C25H13F3I6O9S.C21H10F6I6O9S.C16H15F6IO7S/c1-31(32(33,34)35,10-56(49,50)51)55-30(48)17-9-15(28(46)53-25-20(41)4-12(37)5-21(25)42)14(27(45)52-24-18(39)2-11(36)3-19(24)40)8-16(17)29(47)54-26-22(43)6-13(38)7-23(26)44;1-24(25(26,27)28,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(31)5-13(29)6-16(19)32)2-11(4-12)22(36)42-20-17(33)7-14(30)8-18(20)34;1-18(15(34)40-13-9(30)2-7(28)3-10(13)31,16(35)41-14-11(32)4-8(29)5-12(14)33)17(36)42-19(20(22,23)24,21(25,26)27)6-43(37,38)39;17-15(18,19)14(16(20,21)22,9-31(26,27)28)30-13(25)7-3-6-12(24)29-8-10-4-1-2-5-11(10)23/h2-9H,10H2,1H3,(H,49,50,51);2-8H,9H2,1H3,(H,38,39,40);2-5H,6H2,1H3,(H,37,38,39);1-2,4-5H,3,6-9H2,(H,26,27,28)/p-4
InChIKeyHOSLTMSIXKUKSX-UHFFFAOYSA-J
MW5015.50 g/mol
LogP28.82
Rot. Bonds35

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate (PubChem CID 158542700) has the molecular formula C94H48F18I22O36S4-4 and a molecular weight of 5015.50 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
PubChem CID158542700
Molecular FormulaC94H48F18I22O36S4-4
Molecular Weight5015.50 g/mol
Exact Mass5013.95
IUPAC Name2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
SMILESCC(C(=O)Oc1c(I)cc(I)cc1I)(C(=O)Oc1c(I)cc(I)cc1I)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)F.O=C(CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)OCc1ccccc1I
InChIInChI=1S/C32H14F3I9O11S.C25H13F3I6O9S.C21H10F6I6O9S.C16H15F6IO7S/c1-31(32(33,34)35,10-56(49,50)51)55-30(48)17-9-15(28(46)53-25-20(41)4-12(37)5-21(25)42)14(27(45)52-24-18(39)2-11(36)3-19(24)40)8-16(17)29(47)54-26-22(43)6-13(38)7-23(26)44;1-24(25(26,27)28,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(31)5-13(29)6-16(19)32)2-11(4-12)22(36)42-20-17(33)7-14(30)8-18(20)34;1-18(15(34)40-13-9(30)2-7(28)3-10(13)31,16(35)41-14-11(32)4-8(29)5-12(14)33)17(36)42-19(20(22,23)24,21(25,26)27)6-43(37,38)39;17-15(18,19)14(16(20,21)22,9-31(26,27)28)30-13(25)7-3-6-12(24)29-8-10-4-1-2-5-11(10)23/h2-9H,10H2,1H3,(H,49,50,51);2-8H,9H2,1H3,(H,38,39,40);2-5H,6H2,1H3,(H,37,38,39);1-2,4-5H,3,6-9H2,(H,26,27,28)/p-4
InChIKeyHOSLTMSIXKUKSX-UHFFFAOYSA-J
XLogP28.82
TPSA544.40 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds35
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005015.50
LogP ≤ 528.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?
The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate (CID 158542700) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate is CC(C(=O)Oc1c(I)cc(I)cc1I)(C(=O)Oc1c(I)cc(I)cc1I)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)F.O=C(CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)OCc1ccccc1I.
What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?
The InChIKey is HOSLTMSIXKUKSX-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H14F3I9O11S.C25H13F3I6O9S.C21H10F6I6O9S.C16H15F6IO7S/c1-31(32(33,34)35,10-56(49,50)51)55-30(48)17-9-15(28(46)53-25-20(41)4-12(37)5-21(25)42)14(27(45)52-24-18(39)2-11(36)3-19(24)40)8-16(17)29(47)54-26-22(43)6-13(38)7-23(26)44;1-24(25(26,27)28,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(31)5-13(29)6-16(19)32)2-11(4-12)22(36)42-20-17(33)7-14(30)8-18(20)34;1-18(15(34)40-13-9(30)2-7(28)3-10(13)31,16(35)41-14-11(32)4-8(29)5-12(14)33)17(36)42-19(20(22,23)24,21(25,26)27)6-43(37,38)39;17-15(18,19)14(16(20,21)22,9-31(26,27)28)30-13(25)7-3-6-12(24)29-8-10-4-1-2-5-11(10)23/h2-9H,10H2,1H3,(H,49,50,51);2-8H,9H2,1H3,(H,38,39,40);2-5H,6H2,1H3,(H,37,38,39);1-2,4-5H,3,6-9H2,(H,26,27,28)/p-4.
What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?
2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate has a molecular weight of 5015.50 g/mol, XLogP of 28.82, 35 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158542700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).