2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate

C73H72F18O33S6-6 — CID 158089544

IUPAC2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate
SMILESCC(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)(C)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.COc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O5S.C13H15F3O5S.C12H11F3O7S.C12H13F3O5S.C11H11F3O6S.C11H11F3O5S/c1-13(2,3)10-6-4-9(5-7-10)12(18)22-11(14(15,16)17)8-23(19,20)21;1-8(2)9-3-5-10(6-4-9)12(17)21-11(13(14,15)16)7-22(18,19)20;1-7(16)21-9-4-2-8(3-5-9)11(17)22-10(12(13,14)15)6-23(18,19)20;1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19;1-19-8-4-2-7(3-5-8)10(15)20-9(11(12,13)14)6-21(16,17)18;1-7-2-4-8(5-3-7)10(15)19-9(11(12,13)14)6-20(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,20,21);3-6,8,11H,7H2,1-2H3,(H,18,19,20);2-5,10H,6H2,1H3,(H,18,19,20);3-6,10H,2,7H2,1H3,(H,17,18,19);2-5,9H,6H2,1H3,(H,16,17,18);2-5,9H,6H2,1H3,(H,16,17,18)/p-6
InChIKeyFNXUMZDFHGLQQN-UHFFFAOYSA-H
MW2011.71 g/mol
LogP11.14
Rot. Bonds28

About 2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate

2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate (PubChem CID 158089544) has the molecular formula C73H72F18O33S6-6 and a molecular weight of 2011.71 g/mol. Its IUPAC name is 2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate
PubChem CID158089544
Molecular FormulaC73H72F18O33S6-6
Molecular Weight2011.71 g/mol
Exact Mass2010.20
IUPAC Name2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate
SMILESCC(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)(C)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.COc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O5S.C13H15F3O5S.C12H11F3O7S.C12H13F3O5S.C11H11F3O6S.C11H11F3O5S/c1-13(2,3)10-6-4-9(5-7-10)12(18)22-11(14(15,16)17)8-23(19,20)21;1-8(2)9-3-5-10(6-4-9)12(17)21-11(13(14,15)16)7-22(18,19)20;1-7(16)21-9-4-2-8(3-5-9)11(17)22-10(12(13,14)15)6-23(18,19)20;1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19;1-19-8-4-2-7(3-5-8)10(15)20-9(11(12,13)14)6-21(16,17)18;1-7-2-4-8(5-3-7)10(15)19-9(11(12,13)14)6-20(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,20,21);3-6,8,11H,7H2,1-2H3,(H,18,19,20);2-5,10H,6H2,1H3,(H,18,19,20);3-6,10H,2,7H2,1H3,(H,17,18,19);2-5,9H,6H2,1H3,(H,16,17,18);2-5,9H,6H2,1H3,(H,16,17,18)/p-6
InChIKeyFNXUMZDFHGLQQN-UHFFFAOYSA-H
XLogP11.14
TPSA536.53 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002011.71
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

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-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate with MolForge

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Related Compounds

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1,1,1-Trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
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[4-[2-[4-(4-Dodecoxybenzoyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-dodecoxybenzoate
CID 101755480
[4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate
CID 134916455
[4-(1,1,1-Trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate
CID 14549219
4'-(Decyloxy)biphenyl-4-carboxylic acid 4-[1-(trifluoromethyl)heptyloxycarbonyl]phenyl ester
CID 14766823
4-[[4'-(Octyloxy)-4-biphenylyl]carbonyloxy]benzoic acid 1-(trifluoromethyl)heptyl ester
CID 14766965
[4-(1,1,1-Trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794294
[4-(1,1,1-Trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
4'-Octylbiphenyl-4-carboxylic acid 4-[[[1-(trifluoromethyl)heptyl]oxy]carbonyl]phenyl ester
CID 14847907
[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
CID 14847908
[4-(1,1,1-Trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate?
The IUPAC name of 2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate (CID 158089544) is 2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate.
What is the SMILES notation for 2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate?
The canonical SMILES for 2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate is CC(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)(C)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.COc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.
What is the InChIKey of 2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate?
The InChIKey is FNXUMZDFHGLQQN-UHFFFAOYSA-H. The full InChI is InChI=1S/C14H17F3O5S.C13H15F3O5S.C12H11F3O7S.C12H13F3O5S.C11H11F3O6S.C11H11F3O5S/c1-13(2,3)10-6-4-9(5-7-10)12(18)22-11(14(15,16)17)8-23(19,20)21;1-8(2)9-3-5-10(6-4-9)12(17)21-11(13(14,15)16)7-22(18,19)20;1-7(16)21-9-4-2-8(3-5-9)11(17)22-10(12(13,14)15)6-23(18,19)20;1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19;1-19-8-4-2-7(3-5-8)10(15)20-9(11(12,13)14)6-21(16,17)18;1-7-2-4-8(5-3-7)10(15)19-9(11(12,13)14)6-20(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,20,21);3-6,8,11H,7H2,1-2H3,(H,18,19,20);2-5,10H,6H2,1H3,(H,18,19,20);3-6,10H,2,7H2,1H3,(H,17,18,19);2-5,9H,6H2,1H3,(H,16,17,18);2-5,9H,6H2,1H3,(H,16,17,18)/p-6.
What are the key properties of 2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate?
2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate has a molecular weight of 2011.71 g/mol, XLogP of 11.14, 28 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propan-2-ylbenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 158089544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).