2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate

C26H32F3O9S- — CID 177112155

IUPAC2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESCCC(C)(C)Oc1cc(C(=O)OC23CC4CC(C2)CC(C(=O)OCCS(=O)(=O)[O-])(C4)C3)ccc1OC(F)(F)F
InChIInChI=1S/C26H33F3O9S/c1-4-23(2,3)36-20-10-18(5-6-19(20)37-26(27,28)29)21(30)38-25-13-16-9-17(14-25)12-24(11-16,15-25)22(31)35-7-8-39(32,33)34/h5-6,10,16-17H,4,7-9,11-15H2,1-3H3,(H,32,33,34)/p-1
InChIKeyUFAKBEJCTGPMBI-UHFFFAOYSA-M
MW577.59 g/mol
LogP4.74
Rot. Bonds10

About 2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate

2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 177112155) has the molecular formula C26H32F3O9S- and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
PubChem CID177112155
Molecular FormulaC26H32F3O9S-
Molecular Weight577.59 g/mol
Exact Mass577.17
IUPAC Name2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESCCC(C)(C)Oc1cc(C(=O)OC23CC4CC(C2)CC(C(=O)OCCS(=O)(=O)[O-])(C4)C3)ccc1OC(F)(F)F
InChIInChI=1S/C26H33F3O9S/c1-4-23(2,3)36-20-10-18(5-6-19(20)37-26(27,28)29)21(30)38-25-13-16-9-17(14-25)12-24(11-16,15-25)22(31)35-7-8-39(32,33)34/h5-6,10,16-17H,4,7-9,11-15H2,1-3H3,(H,32,33,34)/p-1
InChIKeyUFAKBEJCTGPMBI-UHFFFAOYSA-M
XLogP4.74
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate 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-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 177112155) is 2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is CCC(C)(C)Oc1cc(C(=O)OC23CC4CC(C2)CC(C(=O)OCCS(=O)(=O)[O-])(C4)C3)ccc1OC(F)(F)F.
What is the InChIKey of 2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The InChIKey is UFAKBEJCTGPMBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33F3O9S/c1-4-23(2,3)36-20-10-18(5-6-19(20)37-26(27,28)29)21(30)38-25-13-16-9-17(14-25)12-24(11-16,15-25)22(31)35-7-8-39(32,33)34/h5-6,10,16-17H,4,7-9,11-15H2,1-3H3,(H,32,33,34)/p-1.
What are the key properties of 2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 577.59 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177112155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).