2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid

C12H16FNO4S2 — CID 104654829

IUPAC2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
SMILESCSC(C)(C)CNS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H16FNO4S2/c1-12(2,19-3)7-14-20(17,18)8-4-5-10(13)9(6-8)11(15)16/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyPDNRMDNXCWXZBF-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.94
Rot. Bonds6

About 2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid

2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid (PubChem CID 104654829) has the molecular formula C12H16FNO4S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
PubChem CID104654829
Molecular FormulaC12H16FNO4S2
Molecular Weight321.40 g/mol
Exact Mass321.05
IUPAC Name2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
SMILESCSC(C)(C)CNS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H16FNO4S2/c1-12(2,19-3)7-14-20(17,18)8-4-5-10(13)9(6-8)11(15)16/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyPDNRMDNXCWXZBF-UHFFFAOYSA-N
XLogP1.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
CID 107266428
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823
5-(2-cyclopropylpropylsulfamoyl)-2-fluorobenzoic acid
CID 115591315
2-bromo-4-(2,2-difluoropropylsulfamoyl)benzoic acid
CID 146130947
2-fluoro-5-[(3-methylsulfanylcyclopentyl)sulfamoyl]benzoic acid
CID 104655230
5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
CID 60745473
5-(ethylsulfamoyl)-2-fluorobenzoyl chloride
CID 66486989
3-amino-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104000
4-(3-aminopropyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080854
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
2-fluoro-5-[methyl(phosphanylmethyl)sulfamoyl]benzoic acid
CID 155444287
2-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 106379581

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid (CID 104654829) is 2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid is CSC(C)(C)CNS(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The InChIKey is PDNRMDNXCWXZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S2/c1-12(2,19-3)7-14-20(17,18)8-4-5-10(13)9(6-8)11(15)16/h4-6,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid?
2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid has a molecular weight of 321.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104654829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).