methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate

C13H12FNO5S — CID 103833532

IUPACmethyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCc1ccoc1
InChIInChI=1S/C13H12FNO5S/c1-19-13(16)11-3-2-10(14)6-12(11)21(17,18)15-7-9-4-5-20-8-9/h2-6,8,15H,7H2,1H3
InChIKeyBJUWQIKXLVOBHR-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.68
Rot. Bonds5

About methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate

methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate (PubChem CID 103833532) has the molecular formula C13H12FNO5S and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate
PubChem CID103833532
Molecular FormulaC13H12FNO5S
Molecular Weight313.31 g/mol
Exact Mass313.04
IUPAC Namemethyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCc1ccoc1
InChIInChI=1S/C13H12FNO5S/c1-19-13(16)11-3-2-10(14)6-12(11)21(17,18)15-7-9-4-5-20-8-9/h2-6,8,15H,7H2,1H3
InChIKeyBJUWQIKXLVOBHR-UHFFFAOYSA-N
XLogP1.68
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
CID 102919571
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
CID 104858872
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
CID 103833476
methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
CID 103833685
methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
CID 103837977
methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120715927
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate (CID 103833532) is methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)NCc1ccoc1.
What is the InChIKey of methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate?
The InChIKey is BJUWQIKXLVOBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO5S/c1-19-13(16)11-3-2-10(14)6-12(11)21(17,18)15-7-9-4-5-20-8-9/h2-6,8,15H,7H2,1H3.
What are the key properties of methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate?
methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate has a molecular weight of 313.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 103833532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).