4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid

C13H18FNO4S — CID 79186791

IUPAC4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid
SMILESCN(CC(C)(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H18FNO4S/c1-13(2,3)8-15(4)20(18,19)11-6-5-9(12(16)17)7-10(11)14/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyCDERFYCMSMDVOD-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.19
Rot. Bonds4

About 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid

4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid (PubChem CID 79186791) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid
PubChem CID79186791
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid
SMILESCN(CC(C)(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H18FNO4S/c1-13(2,3)8-15(4)20(18,19)11-6-5-9(12(16)17)7-10(11)14/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyCDERFYCMSMDVOD-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid (CID 79186791) is 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid is CN(CC(C)(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid?
The InChIKey is CDERFYCMSMDVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-13(2,3)8-15(4)20(18,19)11-6-5-9(12(16)17)7-10(11)14/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid?
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid has a molecular weight of 303.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 79186791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).