5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate

C74H87F11N2O12S2 — CID 167618767

IUPAC5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)c1ccc([NH3+])cc1.CCC(C)c1cccc(O)c1.FC(F)(F)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Nc1c(F)c([O-])c(C(=O)O)c(F)c1F
InChIInChI=1S/C19H14F3OS.C15H17F5O5S.C12H22O2.C11H17N.C10H14O.C7H4F3NO3/c20-19(21,22)23-15-11-13-18(14-12-15)24(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-13(2,3)10-7-5-9(6-8-10)11(21)25-12(14(16,17)18)15(19,20)26(22,23)24;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-5-4-6-10(11)7-9;8-2-1(7(13)14)6(12)4(10)5(11)3(2)9/h1-14H;5-8,12H,4H2,1-3H3,(H,22,23,24);5-9H2,1-4H3;5-8H,4,12H2,1-3H3;4-8,11H,3H2,1-2H3;12H,11H2,(H,13,14)/q+1;;;;;/p-1
InChIKeyMDCWOQPQGGAILJ-UHFFFAOYSA-M
MW1469.62 g/mol
LogP18.19
Rot. Bonds18

About 5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate

5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate (PubChem CID 167618767) has the molecular formula C74H87F11N2O12S2 and a molecular weight of 1469.62 g/mol. Its IUPAC name is 5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate
PubChem CID167618767
Molecular FormulaC74H87F11N2O12S2
Molecular Weight1469.62 g/mol
Exact Mass1468.55
IUPAC Name5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)c1ccc([NH3+])cc1.CCC(C)c1cccc(O)c1.FC(F)(F)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Nc1c(F)c([O-])c(C(=O)O)c(F)c1F
InChIInChI=1S/C19H14F3OS.C15H17F5O5S.C12H22O2.C11H17N.C10H14O.C7H4F3NO3/c20-19(21,22)23-15-11-13-18(14-12-15)24(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-13(2,3)10-7-5-9(6-8-10)11(21)25-12(14(16,17)18)15(19,20)26(22,23)24;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-5-4-6-10(11)7-9;8-2-1(7(13)14)6(12)4(10)5(11)3(2)9/h1-14H;5-8,12H,4H2,1-3H3,(H,22,23,24);5-9H2,1-4H3;5-8H,4,12H2,1-3H3;4-8,11H,3H2,1-2H3;12H,11H2,(H,13,14)/q+1;;;;;/p-1
InChIKeyMDCWOQPQGGAILJ-UHFFFAOYSA-M
XLogP18.19
TPSA253.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.62
LogP ≤ 518.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate?
The IUPAC name of 5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate (CID 167618767) is 5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)c1ccc([NH3+])cc1.CCC(C)c1cccc(O)c1.FC(F)(F)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Nc1c(F)c([O-])c(C(=O)O)c(F)c1F.
What is the InChIKey of 5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate?
The InChIKey is MDCWOQPQGGAILJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14F3OS.C15H17F5O5S.C12H22O2.C11H17N.C10H14O.C7H4F3NO3/c20-19(21,22)23-15-11-13-18(14-12-15)24(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-13(2,3)10-7-5-9(6-8-10)11(21)25-12(14(16,17)18)15(19,20)26(22,23)24;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-5-4-6-10(11)7-9;8-2-1(7(13)14)6(12)4(10)5(11)3(2)9/h1-14H;5-8,12H,4H2,1-3H3,(H,22,23,24);5-9H2,1-4H3;5-8H,4,12H2,1-3H3;4-8,11H,3H2,1-2H3;12H,11H2,(H,13,14)/q+1;;;;;/p-1.
What are the key properties of 5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate?
5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate has a molecular weight of 1469.62 g/mol, XLogP of 18.19, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-carboxy-3,4,6-trifluorophenolate;3-butan-2-ylphenol;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,3,3,3-pentafluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 167618767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).