3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate

C120H100F18I18O42S6-6 — CID 157076657

About 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate

3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate (PubChem CID 157076657) has the molecular formula C120H100F18I18O42S6-6 and a molecular weight of 5032.72 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 157076657
• Molecular Formula: C120H100F18I18O42S6-6
• Molecular Weight: 5032.72 g/mol
• Exact Mass: 5030.66
• IUPAC Name: 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate
• SMILES: CC(CS(=O)(=O)[O-])(OC(=O)/C=C\C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C(=O)Oc4c(I)cc(I)cc4I)(C3)C1)C2)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1CCC2CC(C(=O)Oc3c(I)cc(I)cc3I)CCC2C1)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1ccc2cc(C(=O)Oc3c(I)cc(I)cc3I)ccc2c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3I3O7S.2C22H24F3I3O7S.C22H14F3I3O7S.C18H12F3I3O7S.C14H10F3I3O7S/c1-19(22(23,24)25,10-36(31,32)33)35-18(30)21-7-11-2-12(8-21)6-20(5-11,9-21)17(29)34-16-14(27)3-13(26)4-15(16)28;1-21(22(23,24)25,10-36(31,32)33)35-20(30)15-7-3-4-12-13(15)5-2-6-14(12)19(29)34-18-16(27)8-11(26)9-17(18)28;2*1-21(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;1-17(18(19,20)21,8-32(27,28)29)31-16(26)10-4-2-9(3-5-10)15(25)30-14-12(23)6-11(22)7-13(14)24;1-13(14(15,16)17,6-28(23,24)25)27-11(22)3-2-10(21)26-12-8(19)4-7(18)5-9(12)20/h3-4,11-12H,2,5-10H2,1H3,(H,31,32,33);8-9,12-15H,2-7,10H2,1H3,(H,31,32,33);8-9,11-14H,2-7,10H2,1H3,(H,31,32,33);2-9H,10H2,1H3,(H,31,32,33);2-7H,8H2,1H3,(H,27,28,29);2-5H,6H2,1H3,(H,23,24,25)/p-6/b;;;;;3-2-
• InChIKey: ADAXCROKMZBDOU-RVVDWBFVSA-H
• XLogP: 30.71
• TPSA: 658.80 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5032.72
LogP ≤ 5	30.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate (CID 157076657) is 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate is CC(CS(=O)(=O)[O-])(OC(=O)/C=C\C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C(=O)Oc4c(I)cc(I)cc4I)(C3)C1)C2)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1CCC2CC(C(=O)Oc3c(I)cc(I)cc3I)CCC2C1)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1)C(F)(F)F.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-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate?

The InChIKey is ADAXCROKMZBDOU-RVVDWBFVSA-H. The full InChI is InChI=1S/C22H22F3I3O7S.2C22H24F3I3O7S.C22H14F3I3O7S.C18H12F3I3O7S.C14H10F3I3O7S/c1-19(22(23,24)25,10-36(31,32)33)35-18(30)21-7-11-2-12(8-21)6-20(5-11,9-21)17(29)34-16-14(27)3-13(26)4-15(16)28;1-21(22(23,24)25,10-36(31,32)33)35-20(30)15-7-3-4-12-13(15)5-2-6-14(12)19(29)34-18-16(27)8-11(26)9-17(18)28;2*1-21(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;1-17(18(19,20)21,8-32(27,28)29)31-16(26)10-4-2-9(3-5-10)15(25)30-14-12(23)6-11(22)7-13(14)24;1-13(14(15,16)17,6-28(23,24)25)27-11(22)3-2-10(21)26-12-8(19)4-7(18)5-9(12)20/h3-4,11-12H,2,5-10H2,1H3,(H,31,32,33);8-9,12-15H,2-7,10H2,1H3,(H,31,32,33);8-9,11-14H,2-7,10H2,1H3,(H,31,32,33);2-9H,10H2,1H3,(H,31,32,33);2-7H,8H2,1H3,(H,27,28,29);2-5H,6H2,1H3,(H,23,24,25)/p-6/b;;;;;3-2-.

What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate?

3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate has a molecular weight of 5032.72 g/mol, XLogP of 30.71, 36 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157076657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).