methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate

C11H14FNO4S2 — CID 103833416

IUPACmethyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCCSC
InChIInChI=1S/C11H14FNO4S2/c1-17-11(14)9-4-3-8(12)7-10(9)19(15,16)13-5-6-18-2/h3-4,7,13H,5-6H2,1-2H3
InChIKeyKHMYLVIZOCBAMW-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.25
Rot. Bonds6

About methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate

methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate (PubChem CID 103833416) has the molecular formula C11H14FNO4S2 and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
PubChem CID103833416
Molecular FormulaC11H14FNO4S2
Molecular Weight307.37 g/mol
Exact Mass307.03
IUPAC Namemethyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCCSC
InChIInChI=1S/C11H14FNO4S2/c1-17-11(14)9-4-3-8(12)7-10(9)19(15,16)13-5-6-18-2/h3-4,7,13H,5-6H2,1-2H3
InChIKeyKHMYLVIZOCBAMW-UHFFFAOYSA-N
XLogP1.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
CID 103833476
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
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-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
CID 104858872
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092
methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate
CID 103833532
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate (CID 103833416) is methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)NCCSC.
What is the InChIKey of methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate?
The InChIKey is KHMYLVIZOCBAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S2/c1-17-11(14)9-4-3-8(12)7-10(9)19(15,16)13-5-6-18-2/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate?
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate has a molecular weight of 307.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate is sourced from PubChem (CID 103833416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).