2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

C94H103F9O11S3 — CID 159085190

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCC(C)(C)C(=O)OC(C)(C(=O)[O-])C(F)(F)F.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(F)(F)F
InChIInChI=1S/3C22H23S.C15H19F3O4.C9H13F3O4.C4H5F3O3/c3*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-7(2,3)6(15)16-8(4,5(13)14)9(10,11)12;1-3(10,2(8)9)4(5,6)7/h3*4-17H,1-3H3;8-10H,2-7H2,1H3,(H,19,20);1-4H3,(H,13,14);10H,1H3,(H,8,9)/q3*+1;;;/p-3
InChIKeyKBJAEMQZFBCIAW-UHFFFAOYSA-K
MW1676.03 g/mol
LogP19.75
Rot. Bonds15

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (PubChem CID 159085190) has the molecular formula C94H103F9O11S3 and a molecular weight of 1676.03 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
PubChem CID159085190
Molecular FormulaC94H103F9O11S3
Molecular Weight1676.03 g/mol
Exact Mass1674.65
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCC(C)(C)C(=O)OC(C)(C(=O)[O-])C(F)(F)F.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(F)(F)F
InChIInChI=1S/3C22H23S.C15H19F3O4.C9H13F3O4.C4H5F3O3/c3*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-7(2,3)6(15)16-8(4,5(13)14)9(10,11)12;1-3(10,2(8)9)4(5,6)7/h3*4-17H,1-3H3;8-10H,2-7H2,1H3,(H,19,20);1-4H3,(H,13,14);10H,1H3,(H,8,9)/q3*+1;;;/p-3
InChIKeyKBJAEMQZFBCIAW-UHFFFAOYSA-K
XLogP19.75
TPSA193.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001676.03
LogP ≤ 519.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (CID 159085190) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is CC(C)(C)C(=O)OC(C)(C(=O)[O-])C(F)(F)F.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(F)(F)F.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The InChIKey is KBJAEMQZFBCIAW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C22H23S.C15H19F3O4.C9H13F3O4.C4H5F3O3/c3*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-7(2,3)6(15)16-8(4,5(13)14)9(10,11)12;1-3(10,2(8)9)4(5,6)7/h3*4-17H,1-3H3;8-10H,2-7H2,1H3,(H,19,20);1-4H3,(H,13,14);10H,1H3,(H,8,9)/q3*+1;;;/p-3.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 1676.03 g/mol, XLogP of 19.75, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 159085190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).