2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate

C155H168F36O37S12 — CID 159901235

IUPAC2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
SMILESCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(C)CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2
InChIInChI=1S/6C16H16F3OS.C14H17F3O6S.C14H19F3O5S.C10H9F3O5S.2C8H13F3O5S.C5H7F3O5S/c6*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;15-14(16,17)10(6-24(20,21)22)23-12(19)13-3-7-1-8(4-13)11(18)9(2-7)5-13;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7;1-7(2,3)6(12)16-5(8(9,10)11)4-17(13,14)15;1-5(2)3-7(12)16-6(8(9,10)11)4-17(13,14)15;1-3(9)13-4(5(6,7)8)2-14(10,11)12/h6*1-2,5-8H,3-4,9-11H2;7-10H,1-6H2,(H,20,21,22);8-11H,1-7H2,(H,19,20,21);1-5,8H,6H2,(H,15,16,17);5H,4H2,1-3H3,(H,13,14,15);5-6H,3-4H2,1-2H3,(H,13,14,15);4H,2H2,1H3,(H,10,11,12)/q6*+1;;;;;;/p-6
InChIKeyNVZFLBDPVHEQTH-UHFFFAOYSA-H
MW3691.74 g/mol
LogP34.38
Rot. Bonds41

About 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate

2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate (PubChem CID 159901235) has the molecular formula C155H168F36O37S12 and a molecular weight of 3691.74 g/mol. Its IUPAC name is 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
PubChem CID159901235
Molecular FormulaC155H168F36O37S12
Molecular Weight3691.74 g/mol
Exact Mass3688.73
IUPAC Name2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
SMILESCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(C)CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2
InChIInChI=1S/6C16H16F3OS.C14H17F3O6S.C14H19F3O5S.C10H9F3O5S.2C8H13F3O5S.C5H7F3O5S/c6*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;15-14(16,17)10(6-24(20,21)22)23-12(19)13-3-7-1-8(4-13)11(18)9(2-7)5-13;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7;1-7(2,3)6(12)16-5(8(9,10)11)4-17(13,14)15;1-5(2)3-7(12)16-6(8(9,10)11)4-17(13,14)15;1-3(9)13-4(5(6,7)8)2-14(10,11)12/h6*1-2,5-8H,3-4,9-11H2;7-10H,1-6H2,(H,20,21,22);8-11H,1-7H2,(H,19,20,21);1-5,8H,6H2,(H,15,16,17);5H,4H2,1-3H3,(H,13,14,15);5-6H,3-4H2,1-2H3,(H,13,14,15);4H,2H2,1H3,(H,10,11,12)/q6*+1;;;;;;/p-6
InChIKeyNVZFLBDPVHEQTH-UHFFFAOYSA-H
XLogP34.38
TPSA573.45 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds41
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003691.74
LogP ≤ 534.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate with MolForge

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Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate
CID 139973418

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?
The IUPAC name of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate (CID 159901235) is 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?
The canonical SMILES for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate is CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(C)CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.
What is the InChIKey of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?
The InChIKey is NVZFLBDPVHEQTH-UHFFFAOYSA-H. The full InChI is InChI=1S/6C16H16F3OS.C14H17F3O6S.C14H19F3O5S.C10H9F3O5S.2C8H13F3O5S.C5H7F3O5S/c6*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;15-14(16,17)10(6-24(20,21)22)23-12(19)13-3-7-1-8(4-13)11(18)9(2-7)5-13;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7;1-7(2,3)6(12)16-5(8(9,10)11)4-17(13,14)15;1-5(2)3-7(12)16-6(8(9,10)11)4-17(13,14)15;1-3(9)13-4(5(6,7)8)2-14(10,11)12/h6*1-2,5-8H,3-4,9-11H2;7-10H,1-6H2,(H,20,21,22);8-11H,1-7H2,(H,19,20,21);1-5,8H,6H2,(H,15,16,17);5H,4H2,1-3H3,(H,13,14,15);5-6H,3-4H2,1-2H3,(H,13,14,15);4H,2H2,1H3,(H,10,11,12)/q6*+1;;;;;;/p-6.
What are the key properties of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?
2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate has a molecular weight of 3691.74 g/mol, XLogP of 34.38, 41 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 159901235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).