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

C15H18F3O7S- — CID 177111069

IUPAC2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCCC(C)(C)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C15H19F3O7S/c1-4-14(2,3)24-12-9-10(5-6-11(12)25-15(16,17)18)13(19)23-7-8-26(20,21)22/h5-6,9H,4,7-8H2,1-3H3,(H,20,21,22)/p-1
InChIKeyCDRNCOXAGDYYIL-UHFFFAOYSA-M
MW399.36 g/mol
LogP2.85
Rot. Bonds8

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

2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111069) has the molecular formula C15H18F3O7S- and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111069
Molecular FormulaC15H18F3O7S-
Molecular Weight399.36 g/mol
Exact Mass399.07
IUPAC Name2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCCC(C)(C)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C15H19F3O7S/c1-4-14(2,3)24-12-9-10(5-6-11(12)25-15(16,17)18)13(19)23-7-8-26(20,21)22/h5-6,9H,4,7-8H2,1-3H3,(H,20,21,22)/p-1
InChIKeyCDRNCOXAGDYYIL-UHFFFAOYSA-M
XLogP2.85
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]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-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111069) is 2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CCC(C)(C)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F.
What is the InChIKey of 2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is CDRNCOXAGDYYIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19F3O7S/c1-4-14(2,3)24-12-9-10(5-6-11(12)25-15(16,17)18)13(19)23-7-8-26(20,21)22/h5-6,9H,4,7-8H2,1-3H3,(H,20,21,22)/p-1.
What are the key properties of 2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 399.36 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).