2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

C90H83F36N3O39S6-6 — CID 159305738

IUPAC2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(=O)N(C)c1c(C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C)c(N(C)C(C)=O)c1C.CC(=O)Nc1c(C)cc(C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1C.CC(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1C.CC(=O)Oc1cc(C)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.COc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1C.COc1cc(C)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H24F6N2O7S.C16H17F6NO6S.2C14H12F6O7S.2C13H12F6O6S/c1-9-14(10(2)16(28(7)13(5)30)11(3)15(9)27(6)12(4)29)17(31)35-18(19(21,22)23,20(24,25)26)8-36(32,33)34;1-7-5-8(2)12(23-10(4)24)9(3)11(7)13(25)29-14(15(17,18)19,16(20,21)22)6-30(26,27)28;1-7-3-4-9(5-10(7)26-8(2)21)11(22)27-12(13(15,16)17,14(18,19)20)6-28(23,24)25;1-7-3-4-9(10(5-7)26-8(2)21)11(22)27-12(13(15,16)17,14(18,19)20)6-28(23,24)25;1-7-3-4-8(5-9(7)24-2)10(20)25-11(12(14,15)16,13(17,18)19)6-26(21,22)23;1-7-3-4-8(9(5-7)24-2)10(20)25-11(12(14,15)16,13(17,18)19)6-26(21,22)23/h8H2,1-7H3,(H,32,33,34);5H,6H2,1-4H3,(H,23,24)(H,26,27,28);2*3-5H,6H2,1-2H3,(H,23,24,25);2*3-5H,6H2,1-2H3,(H,21,22,23)/p-6
InChIKeyLBWXPENUWSVDBT-UHFFFAOYSA-H
MW2706.97 g/mol
LogP16.39
Rot. Bonds31

About 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 159305738) has the molecular formula C90H83F36N3O39S6-6 and a molecular weight of 2706.97 g/mol. Its IUPAC name is 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID159305738
Molecular FormulaC90H83F36N3O39S6-6
Molecular Weight2706.97 g/mol
Exact Mass2705.24
IUPAC Name2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(=O)N(C)c1c(C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C)c(N(C)C(C)=O)c1C.CC(=O)Nc1c(C)cc(C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1C.CC(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1C.CC(=O)Oc1cc(C)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.COc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1C.COc1cc(C)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H24F6N2O7S.C16H17F6NO6S.2C14H12F6O7S.2C13H12F6O6S/c1-9-14(10(2)16(28(7)13(5)30)11(3)15(9)27(6)12(4)29)17(31)35-18(19(21,22)23,20(24,25)26)8-36(32,33)34;1-7-5-8(2)12(23-10(4)24)9(3)11(7)13(25)29-14(15(17,18)19,16(20,21)22)6-30(26,27)28;1-7-3-4-9(5-10(7)26-8(2)21)11(22)27-12(13(15,16)17,14(18,19)20)6-28(23,24)25;1-7-3-4-9(10(5-7)26-8(2)21)11(22)27-12(13(15,16)17,14(18,19)20)6-28(23,24)25;1-7-3-4-8(5-9(7)24-2)10(20)25-11(12(14,15)16,13(17,18)19)6-26(21,22)23;1-7-3-4-8(9(5-7)24-2)10(20)25-11(12(14,15)16,13(17,18)19)6-26(21,22)23/h8H2,1-7H3,(H,32,33,34);5H,6H2,1-4H3,(H,23,24)(H,26,27,28);2*3-5H,6H2,1-2H3,(H,23,24,25);2*3-5H,6H2,1-2H3,(H,21,22,23)/p-6
InChIKeyLBWXPENUWSVDBT-UHFFFAOYSA-H
XLogP16.39
TPSA641.78 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds31
Heavy Atoms174
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002706.97
LogP ≤ 516.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 159305738) is 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is CC(=O)N(C)c1c(C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C)c(N(C)C(C)=O)c1C.CC(=O)Nc1c(C)cc(C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1C.CC(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1C.CC(=O)Oc1cc(C)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.COc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1C.COc1cc(C)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is LBWXPENUWSVDBT-UHFFFAOYSA-H. The full InChI is InChI=1S/C20H24F6N2O7S.C16H17F6NO6S.2C14H12F6O7S.2C13H12F6O6S/c1-9-14(10(2)16(28(7)13(5)30)11(3)15(9)27(6)12(4)29)17(31)35-18(19(21,22)23,20(24,25)26)8-36(32,33)34;1-7-5-8(2)12(23-10(4)24)9(3)11(7)13(25)29-14(15(17,18)19,16(20,21)22)6-30(26,27)28;1-7-3-4-9(5-10(7)26-8(2)21)11(22)27-12(13(15,16)17,14(18,19)20)6-28(23,24)25;1-7-3-4-9(10(5-7)26-8(2)21)11(22)27-12(13(15,16)17,14(18,19)20)6-28(23,24)25;1-7-3-4-8(5-9(7)24-2)10(20)25-11(12(14,15)16,13(17,18)19)6-26(21,22)23;1-7-3-4-8(9(5-7)24-2)10(20)25-11(12(14,15)16,13(17,18)19)6-26(21,22)23/h8H2,1-7H3,(H,32,33,34);5H,6H2,1-4H3,(H,23,24)(H,26,27,28);2*3-5H,6H2,1-2H3,(H,23,24,25);2*3-5H,6H2,1-2H3,(H,21,22,23)/p-6.
What are the key properties of 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 2706.97 g/mol, XLogP of 16.39, 31 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-acetyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 159305738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).