methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate

C17H12F6O9S2 — CID 11753017

IUPACmethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCOC(=O)c1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H12F6O9S2/c1-29-13-8-9(15(24)30-2)7-11(14(13)32-34(27,28)17(21,22)23)10-5-3-4-6-12(10)31-33(25,26)16(18,19)20/h3-8H,1-2H3
InChIKeyRUWQZVYBPTZGPA-UHFFFAOYSA-N
MW538.40 g/mol
LogP3.61
Rot. Bonds7

About methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate

methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate (PubChem CID 11753017) has the molecular formula C17H12F6O9S2 and a molecular weight of 538.40 g/mol. Its IUPAC name is methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate
PubChem CID11753017
Molecular FormulaC17H12F6O9S2
Molecular Weight538.40 g/mol
Exact Mass537.98
IUPAC Namemethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCOC(=O)c1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H12F6O9S2/c1-29-13-8-9(15(24)30-2)7-11(14(13)32-34(27,28)17(21,22)23)10-5-3-4-6-12(10)31-33(25,26)16(18,19)20/h3-8H,1-2H3
InChIKeyRUWQZVYBPTZGPA-UHFFFAOYSA-N
XLogP3.61
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6,6'-Dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarboxylic acid
CID 16487
3,4-Dimethoxy-5-(prop-2-en-1-yl)benzoic acid
CID 9102186
6,7-Dimethoxy-3-(4-methoxyphenyl)-4-(trifluoromethyl)isochromen-1-one
CID 44142594
2,2'-Dihydroxy-3,3'-dimethoxy-5,5'-dicarboxybiphenyl
CID 54750825
5,6,6'-Trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate
CID 54750830
2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl
CID 15608168
(7,8-Dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 4544932
(E)-1-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8147299
Methyl 4-hydroxy-3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-5-methoxybenzoate
CID 10618636
Methyl 3-(difluoromethoxy)-4-methoxybenzoate
CID 147119393
3-Ethoxy-4-methoxy-5-phenylbenzoic acid
CID 16768595
(Z)-2-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 76314176

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate (CID 11753017) is methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate is COC(=O)c1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The InChIKey is RUWQZVYBPTZGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O9S2/c1-29-13-8-9(15(24)30-2)7-11(14(13)32-34(27,28)17(21,22)23)10-5-3-4-6-12(10)31-33(25,26)16(18,19)20/h3-8H,1-2H3.
What are the key properties of methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate?
methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate has a molecular weight of 538.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate is sourced from PubChem (CID 11753017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).