methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate

C13H18FNO5S — CID 102919553

IUPACmethyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate
SMILESCCC(C)(CO)NS(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C13H18FNO5S/c1-4-13(2,8-16)15-21(18,19)11-7-9(14)5-6-10(11)12(17)20-3/h5-7,15-16H,4,8H2,1-3H3
InChIKeyDSUHVVZFNIGOKU-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.05
Rot. Bonds6

About methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate

methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate (PubChem CID 102919553) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate
PubChem CID102919553
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Namemethyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate
SMILESCCC(C)(CO)NS(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C13H18FNO5S/c1-4-13(2,8-16)15-21(18,19)11-7-9(14)5-6-10(11)12(17)20-3/h5-7,15-16H,4,8H2,1-3H3
InChIKeyDSUHVVZFNIGOKU-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
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methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
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methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
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methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate (CID 102919553) is methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate is CCC(C)(CO)NS(=O)(=O)c1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate?
The InChIKey is DSUHVVZFNIGOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-4-13(2,8-16)15-21(18,19)11-7-9(14)5-6-10(11)12(17)20-3/h5-7,15-16H,4,8H2,1-3H3.
What are the key properties of methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate?
methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate has a molecular weight of 319.35 g/mol, XLogP of 1.05, 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-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 102919553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).