methyl 3-(trifluoromethylsulfonyloxy)benzoate

C9H7F3O5S — CID 10913040

IUPACmethyl 3-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3O5S/c1-16-8(13)6-3-2-4-7(5-6)17-18(14,15)9(10,11)12/h2-5H,1H3
InChIKeyZGKHBLPNRNFBAW-UHFFFAOYSA-N
MW284.21 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-(trifluoromethylsulfonyloxy)benzoate

methyl 3-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 10913040) has the molecular formula C9H7F3O5S and a molecular weight of 284.21 g/mol. Its IUPAC name is methyl 3-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethylsulfonyloxy)benzoate
PubChem CID10913040
Molecular FormulaC9H7F3O5S
Molecular Weight284.21 g/mol
Exact Mass284.00
IUPAC Namemethyl 3-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3O5S/c1-16-8(13)6-3-2-4-7(5-6)17-18(14,15)9(10,11)12/h2-5H,1H3
InChIKeyZGKHBLPNRNFBAW-UHFFFAOYSA-N
XLogP1.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-Hydroxybenzoate
CID 88068
3-(Trifluoromethoxy)benzoic acid
CID 66096
3-(Difluoromethoxy)benzoic acid
CID 842614
Methyl 3-methoxybenzoate
CID 79332
Methyl 3-(trifluoromethoxy)benzoate
CID 519012
Methyl 4-fluoro-3-methoxybenzoate
CID 592847
4-Fluoro-3-methoxybenzoic acid
CID 598436
2,2,2-Trifluoro-1-(3-methoxyphenyl)ethanone
CID 2759734
2-Fluoro-5-methoxybenzoic acid
CID 2774543
4-Fluoro-3-hydroxy-benzoic acid methyl ester
CID 12016892
3-Methoxybenzoate
CID 3433717
Ethyl 3-[(benzylsulfonyl)oxy]benzoate
CID 1772458

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-(trifluoromethylsulfonyloxy)benzoate (CID 10913040) is methyl 3-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 3-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is ZGKHBLPNRNFBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O5S/c1-16-8(13)6-3-2-4-7(5-6)17-18(14,15)9(10,11)12/h2-5H,1H3.
What are the key properties of methyl 3-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 284.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 10913040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).