bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate

C10H4F6O8S2 — CID 139533722

IUPACbis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
SMILESO=C(OS(=O)(=O)C(F)(F)F)c1cccc(C(=O)OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H4F6O8S2/c11-9(12,13)25(19,20)23-7(17)5-2-1-3-6(4-5)8(18)24-26(21,22)10(14,15)16/h1-4H
InChIKeyXNMINGIVQBBJRR-UHFFFAOYSA-N
MW430.26 g/mol
LogP1.70
Rot. Bonds4

About bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate

bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate (PubChem CID 139533722) has the molecular formula C10H4F6O8S2 and a molecular weight of 430.26 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
PubChem CID139533722
Molecular FormulaC10H4F6O8S2
Molecular Weight430.26 g/mol
Exact Mass429.93
IUPAC Namebis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
SMILESO=C(OS(=O)(=O)C(F)(F)F)c1cccc(C(=O)OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H4F6O8S2/c11-9(12,13)25(19,20)23-7(17)5-2-1-3-6(4-5)8(18)24-26(21,22)10(14,15)16/h1-4H
InChIKeyXNMINGIVQBBJRR-UHFFFAOYSA-N
XLogP1.70
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 51.70
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'}

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Related Compounds

trifluoromethylsulfonyl benzoate
CID 11064956
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
3-ethylsulfonyloxycarbonylbenzoic acid
CID 174987299
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
1-(3-bromophenyl)ethenyl trifluoromethanesulfonate
CID 86061889
calcium bis(3-sulfooxycarbonylbenzoate)
CID 87276360
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
CID 88652156
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978
sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide
CID 140685993
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
CID 139146863
CID 139146863

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate (CID 139533722) is bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate is O=C(OS(=O)(=O)C(F)(F)F)c1cccc(C(=O)OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate?
The InChIKey is XNMINGIVQBBJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6O8S2/c11-9(12,13)25(19,20)23-7(17)5-2-1-3-6(4-5)8(18)24-26(21,22)10(14,15)16/h1-4H.
What are the key properties of bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate?
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate has a molecular weight of 430.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 139533722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).