dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate

C12H8F6O8S2 — CID 2306785

IUPACdimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)C(F)(F)F)c(S(=O)(=O)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C12H8F6O8S2/c1-25-9(19)5-3-7(27(21,22)11(13,14)15)8(4-6(5)10(20)26-2)28(23,24)12(16,17)18/h3-4H,1-2H3
InChIKeyMLYCKXUTNRMUHQ-UHFFFAOYSA-N
MW458.31 g/mol
LogP1.85
Rot. Bonds4

About dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate

dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate (PubChem CID 2306785) has the molecular formula C12H8F6O8S2 and a molecular weight of 458.31 g/mol. Its IUPAC name is dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate
PubChem CID2306785
Molecular FormulaC12H8F6O8S2
Molecular Weight458.31 g/mol
Exact Mass457.96
IUPAC Namedimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)C(F)(F)F)c(S(=O)(=O)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C12H8F6O8S2/c1-25-9(19)5-3-7(27(21,22)11(13,14)15)8(4-6(5)10(20)26-2)28(23,24)12(16,17)18/h3-4H,1-2H3
InChIKeyMLYCKXUTNRMUHQ-UHFFFAOYSA-N
XLogP1.85
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate
CID 142587798
methyl 2,4-dichloro-5-fluorosulfonylbenzoate
CID 122236166
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
CID 15782892
methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027140
methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate
CID 12050375
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide
CID 139899244
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate (CID 2306785) is dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate is COC(=O)c1cc(S(=O)(=O)C(F)(F)F)c(S(=O)(=O)C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate?
The InChIKey is MLYCKXUTNRMUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O8S2/c1-25-9(19)5-3-7(27(21,22)11(13,14)15)8(4-6(5)10(20)26-2)28(23,24)12(16,17)18/h3-4H,1-2H3.
What are the key properties of dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate?
dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate has a molecular weight of 458.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 2306785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).