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

C44H65F3O13S2 — CID 157369075

IUPAC4-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
SMILESCCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H27F3O7S.C15H24O3.C10H14O3S/c1-3-11(2)15(23)29-18-7-12-4-13(8-18)6-17(5-12,10-18)16(24)28-14(19(20,21)22)9-30(25,26)27;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h11-14H,3-10H2,1-2H3,(H,25,26,27);10-12,17H,3-9H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13)
InChIKeyBJNPPDIYWIWXJP-UHFFFAOYSA-N
MW923.12 g/mol
LogP8.38
Rot. Bonds13

About 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

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 (PubChem CID 157369075) has the molecular formula C44H65F3O13S2 and a molecular weight of 923.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157369075
Molecular FormulaC44H65F3O13S2
Molecular Weight923.12 g/mol
Exact Mass922.38
IUPAC Name4-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
SMILESCCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H27F3O7S.C15H24O3.C10H14O3S/c1-3-11(2)15(23)29-18-7-12-4-13(8-18)6-17(5-12,10-18)16(24)28-14(19(20,21)22)9-30(25,26)27;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h11-14H,3-10H2,1-2H3,(H,25,26,27);10-12,17H,3-9H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13)
InChIKeyBJNPPDIYWIWXJP-UHFFFAOYSA-N
XLogP8.38
TPSA207.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.12
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 159248268
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
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
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
potassium;silver;sodium;(4-butan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;(4-butan-2-ylphenyl)-tris(trimethylsilyloxy)silane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide;3-[dimethyl(trimethylsilyloxy)silyl]propyl 2,2-dimethylbutanoate;methane;3-tris(trimethylsilyloxy)silylpropyl 2,2-dimethylbutanoate
CID 159747239
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
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
tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane
CID 162217763
3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 155243956
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283188
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is BJNPPDIYWIWXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O7S.C15H24O3.C10H14O3S/c1-3-11(2)15(23)29-18-7-12-4-13(8-18)6-17(5-12,10-18)16(24)28-14(19(20,21)22)9-30(25,26)27;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h11-14H,3-10H2,1-2H3,(H,25,26,27);10-12,17H,3-9H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13).
What are the key properties of 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?
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 has a molecular weight of 923.12 g/mol, XLogP of 8.38, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157369075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).