methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate

C13H18FNO5S — CID 103835718

IUPACmethyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NC(C)C(C)CO
InChIInChI=1S/C13H18FNO5S/c1-8(7-16)9(2)15-21(18,19)12-6-10(14)4-5-11(12)13(17)20-3/h4-6,8-9,15-16H,7H2,1-3H3
InChIKeyDPRXSEBCHWRCIY-UHFFFAOYSA-N
MW319.35 g/mol
LogP0.91
Rot. Bonds6

About methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate

methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate (PubChem CID 103835718) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
PubChem CID103835718
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Namemethyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NC(C)C(C)CO
InChIInChI=1S/C13H18FNO5S/c1-8(7-16)9(2)15-21(18,19)12-6-10(14)4-5-11(12)13(17)20-3/h4-6,8-9,15-16H,7H2,1-3H3
InChIKeyDPRXSEBCHWRCIY-UHFFFAOYSA-N
XLogP0.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
CID 103837977
methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate
CID 103835888
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
CID 104858872
methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate
CID 102919553
methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
CID 103833570
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
CID 102919571

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate (CID 103835718) is methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)NC(C)C(C)CO.
What is the InChIKey of methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate?
The InChIKey is DPRXSEBCHWRCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-8(7-16)9(2)15-21(18,19)12-6-10(14)4-5-11(12)13(17)20-3/h4-6,8-9,15-16H,7H2,1-3H3.
What are the key properties of methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate?
methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate has a molecular weight of 319.35 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 103835718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).