2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate

C136H137F30O45S9-9 — CID 157312617

IUPAC2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate
SMILESCC(C)(C)c1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C(C)(C)C)c1.CC(C)Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)c1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C(C)C)c1.CC(c1ccccc1)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCCCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(F)cc(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(-c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C18H17F3O5S.C18H25F3O5S.C17H15F3O5S.C16H13F3O5S.C16H21F3O5S.2C14H17F3O5S.C13H15F3O5S.C10H6F6O5S/c1-12(13-5-3-2-4-6-13)14-7-9-15(10-8-14)17(22)26-16(18(19,20)21)11-27(23,24)25;1-16(2,3)12-7-11(8-13(9-12)17(4,5)6)15(22)26-14(18(19,20)21)10-27(23,24)25;18-17(19,20)15(11-26(22,23)24)25-16(21)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12;17-16(18,19)14(10-25(21,22)23)24-15(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11;1-9(2)11-5-12(10(3)4)7-13(6-11)15(20)24-14(16(17,18)19)8-25(21,22)23;1-9(2)7-10-3-5-11(6-4-10)13(18)22-12(14(15,16)17)8-23(19,20)21;1-2-3-4-10-5-7-11(8-6-10)13(18)22-12(14(15,16)17)9-23(19,20)21;1-2-3-9-4-6-10(7-5-9)12(17)21-11(13(14,15)16)8-22(18,19)20;11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20/h2-10,12,16H,11H2,1H3,(H,23,24,25);7-9,14H,10H2,1-6H3,(H,23,24,25);1-9,15H,10-11H2,(H,22,23,24);1-9,14H,10H2,(H,21,22,23);5-7,9-10,14H,8H2,1-4H3,(H,21,22,23);3-6,9,12H,7-8H2,1-2H3,(H,19,20,21);5-8,12H,2-4,9H2,1H3,(H,19,20,21);4-7,11H,2-3,8H2,1H3,(H,18,19,20);1-2,7H,3H2,(H,18,19,20)/p-9
InChIKeyBDFHYSWPRRDYKU-UHFFFAOYSA-E
MW3350.09 g/mol
LogP26.04
Rot. Bonds50

About 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate

2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate (PubChem CID 157312617) has the molecular formula C136H137F30O45S9-9 and a molecular weight of 3350.09 g/mol. Its IUPAC name is 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate
PubChem CID157312617
Molecular FormulaC136H137F30O45S9-9
Molecular Weight3350.09 g/mol
Exact Mass3347.55
IUPAC Name2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate
SMILESCC(C)(C)c1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C(C)(C)C)c1.CC(C)Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)c1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C(C)C)c1.CC(c1ccccc1)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCCCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(F)cc(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(-c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C18H17F3O5S.C18H25F3O5S.C17H15F3O5S.C16H13F3O5S.C16H21F3O5S.2C14H17F3O5S.C13H15F3O5S.C10H6F6O5S/c1-12(13-5-3-2-4-6-13)14-7-9-15(10-8-14)17(22)26-16(18(19,20)21)11-27(23,24)25;1-16(2,3)12-7-11(8-13(9-12)17(4,5)6)15(22)26-14(18(19,20)21)10-27(23,24)25;18-17(19,20)15(11-26(22,23)24)25-16(21)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12;17-16(18,19)14(10-25(21,22)23)24-15(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11;1-9(2)11-5-12(10(3)4)7-13(6-11)15(20)24-14(16(17,18)19)8-25(21,22)23;1-9(2)7-10-3-5-11(6-4-10)13(18)22-12(14(15,16)17)8-23(19,20)21;1-2-3-4-10-5-7-11(8-6-10)13(18)22-12(14(15,16)17)9-23(19,20)21;1-2-3-9-4-6-10(7-5-9)12(17)21-11(13(14,15)16)8-22(18,19)20;11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20/h2-10,12,16H,11H2,1H3,(H,23,24,25);7-9,14H,10H2,1-6H3,(H,23,24,25);1-9,15H,10-11H2,(H,22,23,24);1-9,14H,10H2,(H,21,22,23);5-7,9-10,14H,8H2,1-4H3,(H,21,22,23);3-6,9,12H,7-8H2,1-2H3,(H,19,20,21);5-8,12H,2-4,9H2,1H3,(H,19,20,21);4-7,11H,2-3,8H2,1H3,(H,18,19,20);1-2,7H,3H2,(H,18,19,20)/p-9
InChIKeyBDFHYSWPRRDYKU-UHFFFAOYSA-E
XLogP26.04
TPSA751.50 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds50
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003350.09
LogP ≤ 526.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate with MolForge

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Related Compounds

1,1,3,3,3-Pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 23149371
2-[[3-(4-Butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58363961
2-[[3-(4-Butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58363962
1,1-Difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 58391648
1,1,3,3,3-Pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58391699
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 4-phenylbenzoate
CID 68234011
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 87272296
[1-[2-(4-Tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87272297
[3-[[2,2-Difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate
CID 87451147
2-Butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid
CID 91382008
Bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate
CID 123264175
2-[[3-(4-Ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 123700750

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate?
The IUPAC name of 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate (CID 157312617) is 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate.
What is the SMILES notation for 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate?
The canonical SMILES for 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate is CC(C)(C)c1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C(C)(C)C)c1.CC(C)Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)c1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C(C)C)c1.CC(c1ccccc1)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCCCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(F)cc(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(-c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate?
The InChIKey is BDFHYSWPRRDYKU-UHFFFAOYSA-E. The full InChI is InChI=1S/C18H17F3O5S.C18H25F3O5S.C17H15F3O5S.C16H13F3O5S.C16H21F3O5S.2C14H17F3O5S.C13H15F3O5S.C10H6F6O5S/c1-12(13-5-3-2-4-6-13)14-7-9-15(10-8-14)17(22)26-16(18(19,20)21)11-27(23,24)25;1-16(2,3)12-7-11(8-13(9-12)17(4,5)6)15(22)26-14(18(19,20)21)10-27(23,24)25;18-17(19,20)15(11-26(22,23)24)25-16(21)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12;17-16(18,19)14(10-25(21,22)23)24-15(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11;1-9(2)11-5-12(10(3)4)7-13(6-11)15(20)24-14(16(17,18)19)8-25(21,22)23;1-9(2)7-10-3-5-11(6-4-10)13(18)22-12(14(15,16)17)8-23(19,20)21;1-2-3-4-10-5-7-11(8-6-10)13(18)22-12(14(15,16)17)9-23(19,20)21;1-2-3-9-4-6-10(7-5-9)12(17)21-11(13(14,15)16)8-22(18,19)20;11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20/h2-10,12,16H,11H2,1H3,(H,23,24,25);7-9,14H,10H2,1-6H3,(H,23,24,25);1-9,15H,10-11H2,(H,22,23,24);1-9,14H,10H2,(H,21,22,23);5-7,9-10,14H,8H2,1-4H3,(H,21,22,23);3-6,9,12H,7-8H2,1-2H3,(H,19,20,21);5-8,12H,2-4,9H2,1H3,(H,19,20,21);4-7,11H,2-3,8H2,1H3,(H,18,19,20);1-2,7H,3H2,(H,18,19,20)/p-9.
What are the key properties of 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate?
2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate has a molecular weight of 3350.09 g/mol, XLogP of 26.04, 50 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 157312617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).