2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol

C94H131F7O17S2-2 — CID 123694422

IUPAC2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C24H30F2O7S.C19H32O2.C14H18F2O5S.C14H22O.C13H17F3O.C10H14O/c1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9/h4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31);13-15H,6-12H2,1-5H3;5-10H,4H2,1-3H3,(H,18,19,20);7-11H,6H2,1-5H3;5-9,17H,4H2,1-3H3;4-8,11H,3H2,1-2H3/p-2
InChIKeyKSCMQZBZDZRFEW-UHFFFAOYSA-L
MW1730.18 g/mol
LogP23.47
Rot. Bonds26

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 123694422) has the molecular formula C94H131F7O17S2-2 and a molecular weight of 1730.18 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID123694422
Molecular FormulaC94H131F7O17S2-2
Molecular Weight1730.18 g/mol
Exact Mass1728.87
IUPAC Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C24H30F2O7S.C19H32O2.C14H18F2O5S.C14H22O.C13H17F3O.C10H14O/c1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9/h4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31);13-15H,6-12H2,1-5H3;5-10H,4H2,1-3H3,(H,18,19,20);7-11H,6H2,1-5H3;5-9,17H,4H2,1-3H3;4-8,11H,3H2,1-2H3/p-2
InChIKeyKSCMQZBZDZRFEW-UHFFFAOYSA-L
XLogP23.47
TPSA269.29 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.18
LogP ≤ 523.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

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4-[[4-[1,1-Bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid
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[4-[2-(4-Acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 20730194
[4-[2-(4-Acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 20730198
3-[3-(7-Ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid
CID 54276435
3-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid
CID 54392647
Methyl E4-[5-[2-(4-tert-butylbenzyloxy)phenyl]-3-(3,5-difluoro-4-hydroxybenzyl)pent-4-enyl]-benzoate
CID 57971935
3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid
CID 58480899
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]propane-1-sulfonic acid
CID 58693252
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]butane-1-sulfonic acid
CID 58693253
Lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate
CID 59724379
4-[1-(4-Carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid
CID 59724380

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol (CID 123694422) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is KSCMQZBZDZRFEW-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H30F2O7S.C19H32O2.C14H18F2O5S.C14H22O.C13H17F3O.C10H14O/c1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9/h4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31);13-15H,6-12H2,1-5H3;5-10H,4H2,1-3H3,(H,18,19,20);7-11H,6H2,1-5H3;5-9,17H,4H2,1-3H3;4-8,11H,3H2,1-2H3/p-2.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 1730.18 g/mol, XLogP of 23.47, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 123694422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).