2-amino-5-ethylsulfonylbenzoic acid

C9H11NO4S — CID 141345275

IUPAC2-amino-5-ethylsulfonylbenzoic acid
SMILESCCS(=O)(=O)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C9H11NO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2,10H2,1H3,(H,11,12)
InChIKeyBAAKKUXKPWHNID-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.76
Rot. Bonds3

About 2-amino-5-ethylsulfonylbenzoic acid

2-amino-5-ethylsulfonylbenzoic acid (PubChem CID 141345275) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-amino-5-ethylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-ethylsulfonylbenzoic acid
PubChem CID141345275
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2-amino-5-ethylsulfonylbenzoic acid
SMILESCCS(=O)(=O)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C9H11NO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2,10H2,1H3,(H,11,12)
InChIKeyBAAKKUXKPWHNID-UHFFFAOYSA-N
XLogP0.76
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-ethylsulfonylbenzoic acid?
The IUPAC name of 2-amino-5-ethylsulfonylbenzoic acid (CID 141345275) is 2-amino-5-ethylsulfonylbenzoic acid.
What is the SMILES notation for 2-amino-5-ethylsulfonylbenzoic acid?
The canonical SMILES for 2-amino-5-ethylsulfonylbenzoic acid is CCS(=O)(=O)c1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-ethylsulfonylbenzoic acid?
The InChIKey is BAAKKUXKPWHNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2,10H2,1H3,(H,11,12).
What are the key properties of 2-amino-5-ethylsulfonylbenzoic acid?
2-amino-5-ethylsulfonylbenzoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-ethylsulfonylbenzoic acid is sourced from PubChem (CID 141345275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).