dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate

C25H37F3O7S — CID 19089339

IUPACdioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C(=O)OCCCCCCCC
InChIInChI=1S/C25H37F3O7S/c1-3-5-7-9-11-13-17-33-23(29)21-16-15-20(35-36(31,32)25(26,27)28)19-22(21)24(30)34-18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18H2,1-2H3
InChIKeyQAKUZVMINKKSSQ-UHFFFAOYSA-N
MW538.63 g/mol
LogP6.95
Rot. Bonds18

About dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate

dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate (PubChem CID 19089339) has the molecular formula C25H37F3O7S and a molecular weight of 538.63 g/mol. Its IUPAC name is dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
PubChem CID19089339
Molecular FormulaC25H37F3O7S
Molecular Weight538.63 g/mol
Exact Mass538.22
IUPAC Namedioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C(=O)OCCCCCCCC
InChIInChI=1S/C25H37F3O7S/c1-3-5-7-9-11-13-17-33-23(29)21-16-15-20(35-36(31,32)25(26,27)28)19-22(21)24(30)34-18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18H2,1-2H3
InChIKeyQAKUZVMINKKSSQ-UHFFFAOYSA-N
XLogP6.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 22078096
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698769
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297

Frequently Asked Questions

What is the IUPAC name of dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate?
The IUPAC name of dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate (CID 19089339) is dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate?
The InChIKey is QAKUZVMINKKSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O7S/c1-3-5-7-9-11-13-17-33-23(29)21-16-15-20(35-36(31,32)25(26,27)28)19-22(21)24(30)34-18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18H2,1-2H3.
What are the key properties of dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate?
dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate has a molecular weight of 538.63 g/mol, XLogP of 6.95, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 19089339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).