methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate

C11H12F3NO5S — CID 104858872

IUPACmethyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C11H12F3NO5S/c1-20-10(17)8-3-2-7(12)4-9(8)21(18,19)15-5-11(13,14)6-16/h2-4,15-16H,5-6H2,1H3
InChIKeyGFIHMBNQVZHZIB-UHFFFAOYSA-N
MW327.28 g/mol
LogP0.52
Rot. Bonds6

About methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate

methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate (PubChem CID 104858872) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
PubChem CID104858872
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Namemethyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C11H12F3NO5S/c1-20-10(17)8-3-2-7(12)4-9(8)21(18,19)15-5-11(13,14)6-16/h2-4,15-16H,5-6H2,1H3
InChIKeyGFIHMBNQVZHZIB-UHFFFAOYSA-N
XLogP0.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate
CID 102919553
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
CID 103833570
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
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 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
CID 106165680

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate (CID 104858872) is methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)NCC(F)(F)CO.
What is the InChIKey of methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate?
The InChIKey is GFIHMBNQVZHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-20-10(17)8-3-2-7(12)4-9(8)21(18,19)15-5-11(13,14)6-16/h2-4,15-16H,5-6H2,1H3.
What are the key properties of methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate?
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate has a molecular weight of 327.28 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 104858872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).