dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate

C16H17F5O8S — CID 134481349

IUPACdimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCCCC(F)(F)COS(=O)(=O)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C16H17F5O8S/c1-26-13(22)11-5-4-10(8-12(11)14(23)27-2)28-7-3-6-15(17,18)9-29-30(24,25)16(19,20)21/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyKXERZVZQXIVGDN-UHFFFAOYSA-N
MW464.36 g/mol
LogP2.92
Rot. Bonds10

About dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate

dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate (PubChem CID 134481349) has the molecular formula C16H17F5O8S and a molecular weight of 464.36 g/mol. Its IUPAC name is dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate
PubChem CID134481349
Molecular FormulaC16H17F5O8S
Molecular Weight464.36 g/mol
Exact Mass464.06
IUPAC Namedimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCCCC(F)(F)COS(=O)(=O)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C16H17F5O8S/c1-26-13(22)11-5-4-10(8-12(11)14(23)27-2)28-7-3-6-15(17,18)9-29-30(24,25)16(19,20)21/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyKXERZVZQXIVGDN-UHFFFAOYSA-N
XLogP2.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid
CID 134481667
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate
CID 170857446
dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
CID 19089339
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid
CID 170357258
dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
CID 54350444
dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
CID 155584738
methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
CID 162752160
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
CID 159988361
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate (CID 134481349) is dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate is COC(=O)c1ccc(OCCCC(F)(F)COS(=O)(=O)C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate?
The InChIKey is KXERZVZQXIVGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5O8S/c1-26-13(22)11-5-4-10(8-12(11)14(23)27-2)28-7-3-6-15(17,18)9-29-30(24,25)16(19,20)21/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate?
dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate has a molecular weight of 464.36 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 134481349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).