2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

C139H164F30O36S10 — CID 165031665

IUPAC2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)CC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/5C17H21O2S.C15H16F6O6S.C15H18F6O5S.2C9H12F6O5S.C6H6F6O5S/c5*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;16-14(17,18)13(15(19,20)21,6-28(24,25)26)27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;1-6(2,3)5(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19;1-5(2)3-6(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19;1-3(13)17-4(5(7,8)9,6(10,11)12)2-18(14,15)16/h5*2-3,6-9H,4-5,10-13H2,1H3;7-9H,1-6H2,(H,24,25,26);8-10H,1-7H2,(H,23,24,25);4H2,1-3H3,(H,17,18,19);5H,3-4H2,1-2H3,(H,17,18,19);2H2,1H3,(H,14,15,16)/q5*+1;;;;;/p-5
InChIKeyMTDJMSNNEFSVMZ-UHFFFAOYSA-I
MW3301.41 g/mol
LogP28.59
Rot. Bonds44

About 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 165031665) has the molecular formula C139H164F30O36S10 and a molecular weight of 3301.41 g/mol. Its IUPAC name is 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID165031665
Molecular FormulaC139H164F30O36S10
Molecular Weight3301.41 g/mol
Exact Mass3298.77
IUPAC Name2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)CC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/5C17H21O2S.C15H16F6O6S.C15H18F6O5S.2C9H12F6O5S.C6H6F6O5S/c5*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;16-14(17,18)13(15(19,20)21,6-28(24,25)26)27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;1-6(2,3)5(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19;1-5(2)3-6(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19;1-3(13)17-4(5(7,8)9,6(10,11)12)2-18(14,15)16/h5*2-3,6-9H,4-5,10-13H2,1H3;7-9H,1-6H2,(H,24,25,26);8-10H,1-7H2,(H,23,24,25);4H2,1-3H3,(H,17,18,19);5H,3-4H2,1-2H3,(H,17,18,19);2H2,1H3,(H,14,15,16)/q5*+1;;;;;/p-5
InChIKeyMTDJMSNNEFSVMZ-UHFFFAOYSA-I
XLogP28.59
TPSA526.87 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003301.41
LogP ≤ 528.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 165031665) is 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is CC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)CC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is MTDJMSNNEFSVMZ-UHFFFAOYSA-I. The full InChI is InChI=1S/5C17H21O2S.C15H16F6O6S.C15H18F6O5S.2C9H12F6O5S.C6H6F6O5S/c5*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;16-14(17,18)13(15(19,20)21,6-28(24,25)26)27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;1-6(2,3)5(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19;1-5(2)3-6(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19;1-3(13)17-4(5(7,8)9,6(10,11)12)2-18(14,15)16/h5*2-3,6-9H,4-5,10-13H2,1H3;7-9H,1-6H2,(H,24,25,26);8-10H,1-7H2,(H,23,24,25);4H2,1-3H3,(H,17,18,19);5H,3-4H2,1-2H3,(H,17,18,19);2H2,1H3,(H,14,15,16)/q5*+1;;;;;/p-5.
What are the key properties of 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 3301.41 g/mol, XLogP of 28.59, 44 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 165031665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).