(2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate

C23H27F5O7S — CID 161256719

IUPAC(2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate
SMILESCCCc1cc(F)c(C(=O)OC)cc1OC.CCCc1cc(F)c(OS(=O)(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C12H15FO3.C11H12F4O4S/c1-4-5-8-6-10(13)9(12(14)16-3)7-11(8)15-2;1-3-4-7-5-8(12)10(6-9(7)18-2)19-20(16,17)11(13,14)15/h6-7H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3
InChIKeyVCACUSOBEPAQAZ-UHFFFAOYSA-N
MW542.52 g/mol
LogP5.59
Rot. Bonds9

About (2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate

(2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate (PubChem CID 161256719) has the molecular formula C23H27F5O7S and a molecular weight of 542.52 g/mol. Its IUPAC name is (2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate.

Molecular Properties

Compound Name(2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate
PubChem CID161256719
Molecular FormulaC23H27F5O7S
Molecular Weight542.52 g/mol
Exact Mass542.14
IUPAC Name(2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate
SMILESCCCc1cc(F)c(C(=O)OC)cc1OC.CCCc1cc(F)c(OS(=O)(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C12H15FO3.C11H12F4O4S/c1-4-5-8-6-10(13)9(12(14)16-3)7-11(8)15-2;1-3-4-7-5-8(12)10(6-9(7)18-2)19-20(16,17)11(13,14)15/h6-7H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3
InChIKeyVCACUSOBEPAQAZ-UHFFFAOYSA-N
XLogP5.59
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluoro-4,5-dimethoxybenzoate
CID 86155175
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate
CID 22101466
methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
CID 54222124
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937
ethane;1-ethyl-5-fluoro-2-methoxy-4-propylbenzene
CID 168958922
2-(5-fluoro-2-iodo-4-methoxycarbonylphenyl)acetic acid
CID 86703767
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
methyl 2,5-difluoro-4-octoxybenzoate
CID 59683709
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate?
The IUPAC name of (2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate (CID 161256719) is (2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate.
What is the SMILES notation for (2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate?
The canonical SMILES for (2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate is CCCc1cc(F)c(C(=O)OC)cc1OC.CCCc1cc(F)c(OS(=O)(=O)C(F)(F)F)cc1OC.
What is the InChIKey of (2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate?
The InChIKey is VCACUSOBEPAQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3.C11H12F4O4S/c1-4-5-8-6-10(13)9(12(14)16-3)7-11(8)15-2;1-3-4-7-5-8(12)10(6-9(7)18-2)19-20(16,17)11(13,14)15/h6-7H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3.
What are the key properties of (2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate?
(2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate has a molecular weight of 542.52 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate is sourced from PubChem (CID 161256719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).