3-(ethylsulfonylamino)benzoic acid

C9H11NO4S — CID 836756

IUPAC3-(ethylsulfonylamino)benzoic acid
SMILESCCS(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C9H11NO4S/c1-2-15(13,14)10-8-5-3-4-7(6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
InChIKeyQTHHZXQBCFDQAL-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.15
Rot. Bonds4

About 3-(ethylsulfonylamino)benzoic acid

3-(ethylsulfonylamino)benzoic acid (PubChem CID 836756) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(ethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-(ethylsulfonylamino)benzoic acid
PubChem CID836756
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-(ethylsulfonylamino)benzoic acid
SMILESCCS(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C9H11NO4S/c1-2-15(13,14)10-8-5-3-4-7(6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
InChIKeyQTHHZXQBCFDQAL-UHFFFAOYSA-N
XLogP1.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylamino)benzoic acid?
The IUPAC name of 3-(ethylsulfonylamino)benzoic acid (CID 836756) is 3-(ethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-(ethylsulfonylamino)benzoic acid?
The canonical SMILES for 3-(ethylsulfonylamino)benzoic acid is CCS(=O)(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(ethylsulfonylamino)benzoic acid?
The InChIKey is QTHHZXQBCFDQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-2-15(13,14)10-8-5-3-4-7(6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12).
What are the key properties of 3-(ethylsulfonylamino)benzoic acid?
3-(ethylsulfonylamino)benzoic acid has a molecular weight of 229.26 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylamino)benzoic acid is sourced from PubChem (CID 836756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).