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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate

C58H40F12I9O21S3-3 — CID 161184650

IUPAC3,3,3-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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
SMILESCC(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.O=C(Oc1c(I)cc(I)cc1I)c1cccc2cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c12
InChIInChI=1S/C22H11F6I3O7S.C22H22F3I3O7S.C14H10F3I3O7S/c23-21(24,25)20(22(26,27)28,9-39(34,35)36)38-19(33)13-6-2-4-10-3-1-5-12(16(10)13)18(32)37-17-14(30)7-11(29)8-15(17)31;1-19(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;1-13(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/h1-8H,9H2,(H,34,35,36);3-4,11-12H,2,5-10H2,1H3,(H,31,32,33);2-5H,6H2,1H3,(H,23,24,25)/p-3/b;;3-2-
InChIKeyUSXQNPNHQQQCJO-ZDEJHZIXSA-K
MW2539.25 g/mol
LogP15.21
Rot. Bonds18

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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 161184650) has the molecular formula C58H40F12I9O21S3-3 and a molecular weight of 2539.25 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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
PubChem CID161184650
Molecular FormulaC58H40F12I9O21S3-3
Molecular Weight2539.25 g/mol
Exact Mass2538.25
IUPAC Name3,3,3-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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
SMILESCC(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.O=C(Oc1c(I)cc(I)cc1I)c1cccc2cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c12
InChIInChI=1S/C22H11F6I3O7S.C22H22F3I3O7S.C14H10F3I3O7S/c23-21(24,25)20(22(26,27)28,9-39(34,35)36)38-19(33)13-6-2-4-10-3-1-5-12(16(10)13)18(32)37-17-14(30)7-11(29)8-15(17)31;1-19(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;1-13(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/h1-8H,9H2,(H,34,35,36);3-4,11-12H,2,5-10H2,1H3,(H,31,32,33);2-5H,6H2,1H3,(H,23,24,25)/p-3/b;;3-2-
InChIKeyUSXQNPNHQQQCJO-ZDEJHZIXSA-K
XLogP15.21
TPSA329.40 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002539.25
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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'}

Analyze 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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate with MolForge

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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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate (CID 161184650) 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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-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.O=C(Oc1c(I)cc(I)cc1I)c1cccc2cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c12.
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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?
The InChIKey is USXQNPNHQQQCJO-ZDEJHZIXSA-K. The full InChI is InChI=1S/C22H11F6I3O7S.C22H22F3I3O7S.C14H10F3I3O7S/c23-21(24,25)20(22(26,27)28,9-39(34,35)36)38-19(33)13-6-2-4-10-3-1-5-12(16(10)13)18(32)37-17-14(30)7-11(29)8-15(17)31;1-19(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;1-13(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/h1-8H,9H2,(H,34,35,36);3-4,11-12H,2,5-10H2,1H3,(H,31,32,33);2-5H,6H2,1H3,(H,23,24,25)/p-3/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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 2539.25 g/mol, XLogP of 15.21, 18 rotatable bonds, 0 hydrogen bond donors, and 21 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-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 161184650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).