3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid

C13H18FNO5S — CID 63008006

IUPAC3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
SMILESCOCCCN(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C13H18FNO5S/c1-9-11(14)7-10(13(16)17)8-12(9)21(18,19)15(2)5-4-6-20-3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyWGHCVWATZAJXTM-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.49
Rot. Bonds7

About 3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid

3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 63008006) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID63008006
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
SMILESCOCCCN(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C13H18FNO5S/c1-9-11(14)7-10(13(16)17)8-12(9)21(18,19)15(2)5-4-6-20-3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyWGHCVWATZAJXTM-UHFFFAOYSA-N
XLogP1.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid (CID 63008006) is 3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid is COCCCN(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C.
What is the InChIKey of 3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is WGHCVWATZAJXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-9-11(14)7-10(13(16)17)8-12(9)21(18,19)15(2)5-4-6-20-3/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid?
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 63008006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).