3-(methylsulfonylmethylamino)benzoic acid

C9H11NO4S — CID 68815004

IUPAC3-(methylsulfonylmethylamino)benzoic acid
SMILESCS(=O)(=O)CNc1cccc(C(=O)O)c1
InChIInChI=1S/C9H11NO4S/c1-15(13,14)6-10-8-4-2-3-7(5-8)9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKeyLCHDOZOVIULMQY-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.80
Rot. Bonds4

About 3-(methylsulfonylmethylamino)benzoic acid

3-(methylsulfonylmethylamino)benzoic acid (PubChem CID 68815004) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(methylsulfonylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-(methylsulfonylmethylamino)benzoic acid
PubChem CID68815004
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-(methylsulfonylmethylamino)benzoic acid
SMILESCS(=O)(=O)CNc1cccc(C(=O)O)c1
InChIInChI=1S/C9H11NO4S/c1-15(13,14)6-10-8-4-2-3-7(5-8)9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKeyLCHDOZOVIULMQY-UHFFFAOYSA-N
XLogP0.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(methylsulfonylmethylamino)benzoate
CID 68947045
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 102823160
4-(methylsulfonylmethylamino)benzoic acid
CID 22346223
3-[(methylsulfonimidoyl)amino]benzoic acid
CID 164648451
3-[2-(dimethylsulfamoyl)ethylamino]benzoic acid
CID 106342831
3-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342809
3-(3-methylbut-2-enylamino)benzoic acid
CID 25107134
3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid
CID 119219579
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 102823266
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-(2-methylsulfinylethylamino)benzoic acid
CID 102823367

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethylamino)benzoic acid?
The IUPAC name of 3-(methylsulfonylmethylamino)benzoic acid (CID 68815004) is 3-(methylsulfonylmethylamino)benzoic acid.
What is the SMILES notation for 3-(methylsulfonylmethylamino)benzoic acid?
The canonical SMILES for 3-(methylsulfonylmethylamino)benzoic acid is CS(=O)(=O)CNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(methylsulfonylmethylamino)benzoic acid?
The InChIKey is LCHDOZOVIULMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-15(13,14)6-10-8-4-2-3-7(5-8)9(11)12/h2-5,10H,6H2,1H3,(H,11,12).
What are the key properties of 3-(methylsulfonylmethylamino)benzoic acid?
3-(methylsulfonylmethylamino)benzoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethylamino)benzoic acid is sourced from PubChem (CID 68815004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).