methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate

C16H13F3O6S — CID 10739136

IUPACmethyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccccc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F3O6S/c1-23-15(20)13-8-7-12(24-10-11-5-3-2-4-6-11)9-14(13)25-26(21,22)16(17,18)19/h2-9H,10H2,1H3
InChIKeyIUWZXNXICGADRT-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.28
Rot. Bonds6

About methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate

methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 10739136) has the molecular formula C16H13F3O6S and a molecular weight of 390.34 g/mol. Its IUPAC name is methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID10739136
Molecular FormulaC16H13F3O6S
Molecular Weight390.34 g/mol
Exact Mass390.04
IUPAC Namemethyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccccc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F3O6S/c1-23-15(20)13-8-7-12(24-10-11-5-3-2-4-6-11)9-14(13)25-26(21,22)16(17,18)19/h2-9H,10H2,1H3
InChIKeyIUWZXNXICGADRT-UHFFFAOYSA-N
XLogP3.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 59590499
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
dimethyl 6-phenylmethoxyquinoline-2,4-dicarboxylate
CID 10991740
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 162008092

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate (CID 10739136) is methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(OCc2ccccc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is IUWZXNXICGADRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O6S/c1-23-15(20)13-8-7-12(24-10-11-5-3-2-4-6-11)9-14(13)25-26(21,22)16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 390.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 10739136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).