[2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate

C17H18F8O5S — CID 170532228

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F8O5S/c1-4-14(2,3)13(26)29-9-15(18,19)31(27,28)30-8-10-5-11(16(20,21)22)7-12(6-10)17(23,24)25/h5-7H,4,8-9H2,1-3H3
InChIKeyMIZYXXUPHKPKJL-UHFFFAOYSA-N
MW486.38 g/mol
LogP5.14
Rot. Bonds8

About [2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate

[2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate (PubChem CID 170532228) has the molecular formula C17H18F8O5S and a molecular weight of 486.38 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate
PubChem CID170532228
Molecular FormulaC17H18F8O5S
Molecular Weight486.38 g/mol
Exact Mass486.07
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F8O5S/c1-4-14(2,3)13(26)29-9-15(18,19)31(27,28)30-8-10-5-11(16(20,21)22)7-12(6-10)17(23,24)25/h5-7H,4,8-9H2,1-3H3
InChIKeyMIZYXXUPHKPKJL-UHFFFAOYSA-N
XLogP5.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate 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-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate (CID 170532228) is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate?
The InChIKey is MIZYXXUPHKPKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F8O5S/c1-4-14(2,3)13(26)29-9-15(18,19)31(27,28)30-8-10-5-11(16(20,21)22)7-12(6-10)17(23,24)25/h5-7H,4,8-9H2,1-3H3.
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate?
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate has a molecular weight of 486.38 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxysulfonyl]-2,2-difluoroethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 170532228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).