methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate

C13H9F9O6S — CID 101233722

IUPACmethyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
SMILESCOC(=O)c1c(OC)cccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F9O6S/c1-26-6-4-3-5-7(8(6)9(23)27-2)28-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h3-5H,1-2H3
InChIKeySLFFYWPTBAEHFV-UHFFFAOYSA-N
MW464.26 g/mol
LogP3.62
Rot. Bonds7

About methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate

methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate (PubChem CID 101233722) has the molecular formula C13H9F9O6S and a molecular weight of 464.26 g/mol. Its IUPAC name is methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
PubChem CID101233722
Molecular FormulaC13H9F9O6S
Molecular Weight464.26 g/mol
Exact Mass464.00
IUPAC Namemethyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
SMILESCOC(=O)c1c(OC)cccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F9O6S/c1-26-6-4-3-5-7(8(6)9(23)27-2)28-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h3-5H,1-2H3
InChIKeySLFFYWPTBAEHFV-UHFFFAOYSA-N
XLogP3.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
The IUPAC name of methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate (CID 101233722) is methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
The canonical SMILES for methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate is COC(=O)c1c(OC)cccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
The InChIKey is SLFFYWPTBAEHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O6S/c1-26-6-4-3-5-7(8(6)9(23)27-2)28-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h3-5H,1-2H3.
What are the key properties of methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate has a molecular weight of 464.26 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate is sourced from PubChem (CID 101233722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).