ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate

C26H28F3NO7S — CID 90713872

IUPACethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate
SMILESCC.COC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F.[2H]c1cccc(N(C)c2ccccc2C(=O)OC)c1
InChIInChI=1S/C15H15NO2.C9H7F3O5S.C2H6/c1-16(12-8-4-3-5-9-12)14-11-7-6-10-13(14)15(17)18-2;1-16-8(13)6-4-2-3-5-7(6)17-18(14,15)9(10,11)12;1-2/h3-11H,1-2H3;2-5H,1H3;1-2H3/i4D;;
InChIKeyRDXQBTAKJAYUOG-FGRQWAPSSA-N
MW556.58 g/mol
LogP5.97
Rot. Bonds6

About ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate

ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 90713872) has the molecular formula C26H28F3NO7S and a molecular weight of 556.58 g/mol. Its IUPAC name is ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID90713872
Molecular FormulaC26H28F3NO7S
Molecular Weight556.58 g/mol
Exact Mass556.16
IUPAC Nameethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate
SMILESCC.COC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F.[2H]c1cccc(N(C)c2ccccc2C(=O)OC)c1
InChIInChI=1S/C15H15NO2.C9H7F3O5S.C2H6/c1-16(12-8-4-3-5-9-12)14-11-7-6-10-13(14)15(17)18-2;1-16-8(13)6-4-2-3-5-7(6)17-18(14,15)9(10,11)12;1-2/h3-11H,1-2H3;2-5H,1H3;1-2H3/i4D;;
InChIKeyRDXQBTAKJAYUOG-FGRQWAPSSA-N
XLogP5.97
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate 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

methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
N-methoxy-2-(N-methylanilino)benzamide
CID 47216174
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
methyl 5-amino-2-(N-methylanilino)benzoate
CID 61312669
ethane;methyl 2-methoxybenzoate
CID 178037044
[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
CID 134851775
methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
CID 71648199
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
CID 4737368
methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
CID 11737832
methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate
CID 115545752

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate (CID 90713872) is ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate is CC.COC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F.[2H]c1cccc(N(C)c2ccccc2C(=O)OC)c1.
What is the InChIKey of ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is RDXQBTAKJAYUOG-FGRQWAPSSA-N. The full InChI is InChI=1S/C15H15NO2.C9H7F3O5S.C2H6/c1-16(12-8-4-3-5-9-12)14-11-7-6-10-13(14)15(17)18-2;1-16-8(13)6-4-2-3-5-7(6)17-18(14,15)9(10,11)12;1-2/h3-11H,1-2H3;2-5H,1H3;1-2H3/i4D;;.
What are the key properties of ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate?
ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 556.58 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 90713872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).