2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C32H45F6O8S2- — CID 123474972

IUPAC2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H32O2.C13H14F6O6S2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22/h13-15H,6-12H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22)/p-1
InChIKeyANPHTJOOXVTFDK-UHFFFAOYSA-M
MW735.83 g/mol
LogP8.24
Rot. Bonds12

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 123474972) has the molecular formula C32H45F6O8S2- and a molecular weight of 735.83 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID123474972
Molecular FormulaC32H45F6O8S2-
Molecular Weight735.83 g/mol
Exact Mass735.25
IUPAC Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H32O2.C13H14F6O6S2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22/h13-15H,6-12H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22)/p-1
InChIKeyANPHTJOOXVTFDK-UHFFFAOYSA-M
XLogP8.24
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate 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

3-[4-[2-(2,2-Dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58031045
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58031119
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58051965
1,1-Difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 59228921
[4-[3-[4-(Trifluoromethylperoxysulfanyloxy)phenyl]-1-adamantyl]phenyl] trifluoromethanesulfonate
CID 60022312
1-(3,5-Dimethyladamantyl)-4-trifluoromethane-sulfonyloxybenzene
CID 86622665
4-[4-[(2-Ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 87066017
3-[4-(1-Adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87413245
1,1-Difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88971573
[4-(1-Adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 89251880
1,1,2,2,3,3-Hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 90336540
Methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate
CID 118275387

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 123474972) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is ANPHTJOOXVTFDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O2.C13H14F6O6S2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22/h13-15H,6-12H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22)/p-1.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 735.83 g/mol, XLogP of 8.24, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 123474972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).