2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate)

C71H108F8O27S5 — CID 159646661

IUPAC2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate)
SMILESCC(=O)OC(CS(=O)(=O)O)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)(C)c1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C20H29F3O7S.2C12H16O2.C11H16.C9H16F2O5S.C5H7F3O5S.2CH4O3S/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;2*1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-11(2,3)10-8-6-5-7-9-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-3(9)13-4(5(6,7)8)2-14(10,11)12;2*1-5(2,3)4/h12-14H,4-11H2,1-3H3,(H,26,27,28);2*5-9H,4H2,1-3H3;5-9H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15);4H,2H2,1H3,(H,10,11,12);2*1H3,(H,2,3,4)
InChIKeyNIUDAEQPQHXEBE-UHFFFAOYSA-N
MW1705.94 g/mol
LogP14.31
Rot. Bonds23

About 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate)

2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate) (PubChem CID 159646661) has the molecular formula C71H108F8O27S5 and a molecular weight of 1705.94 g/mol. Its IUPAC name is 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate).

Molecular Properties

Compound Name2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate)
PubChem CID159646661
Molecular FormulaC71H108F8O27S5
Molecular Weight1705.94 g/mol
Exact Mass1704.56
IUPAC Name2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate)
SMILESCC(=O)OC(CS(=O)(=O)O)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)(C)c1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C20H29F3O7S.2C12H16O2.C11H16.C9H16F2O5S.C5H7F3O5S.2CH4O3S/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;2*1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-11(2,3)10-8-6-5-7-9-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-3(9)13-4(5(6,7)8)2-14(10,11)12;2*1-5(2,3)4/h12-14H,4-11H2,1-3H3,(H,26,27,28);2*5-9H,4H2,1-3H3;5-9H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15);4H,2H2,1H3,(H,10,11,12);2*1H3,(H,2,3,4)
InChIKeyNIUDAEQPQHXEBE-UHFFFAOYSA-N
XLogP14.31
TPSA429.65 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001705.94
LogP ≤ 514.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

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-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 165028169
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium
CID 165043415
2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157167705
4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 165038647
4-butan-2-ylbenzenesulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;3,3,3-trifluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 157369075
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium
CID 160681444
3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157258553
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159695037
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159808114
2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165088501
[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 154601293
4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 158066615

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate)?
The IUPAC name of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate) (CID 159646661) is 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate).
What is the SMILES notation for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate)?
The canonical SMILES for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate) is CC(=O)OC(CS(=O)(=O)O)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)(C)c1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate)?
The InChIKey is NIUDAEQPQHXEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O7S.2C12H16O2.C11H16.C9H16F2O5S.C5H7F3O5S.2CH4O3S/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;2*1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-11(2,3)10-8-6-5-7-9-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-3(9)13-4(5(6,7)8)2-14(10,11)12;2*1-5(2,3)4/h12-14H,4-11H2,1-3H3,(H,26,27,28);2*5-9H,4H2,1-3H3;5-9H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15);4H,2H2,1H3,(H,10,11,12);2*1H3,(H,2,3,4).
What are the key properties of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate)?
2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate) has a molecular weight of 1705.94 g/mol, XLogP of 14.31, 23 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonic acid;methanesulfonic acid;2-methylbutan-2-ylbenzene;bis(phenyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 159646661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).