2-(2-amino-5-sulfophenyl)-2-oxoacetic acid

C8H7NO6S — CID 15250315

IUPAC2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
SMILESNc1ccc(S(=O)(=O)O)cc1C(=O)C(=O)O
InChIInChI=1S/C8H7NO6S/c9-6-2-1-4(16(13,14)15)3-5(6)7(10)8(11)12/h1-3H,9H2,(H,11,12)(H,13,14,15)
InChIKeyPEXOQNGKPQCEJB-UHFFFAOYSA-N
MW245.21 g/mol
LogP-0.22
Rot. Bonds3

About 2-(2-amino-5-sulfophenyl)-2-oxoacetic acid

2-(2-amino-5-sulfophenyl)-2-oxoacetic acid (PubChem CID 15250315) has the molecular formula C8H7NO6S and a molecular weight of 245.21 g/mol. Its IUPAC name is 2-(2-amino-5-sulfophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
PubChem CID15250315
Molecular FormulaC8H7NO6S
Molecular Weight245.21 g/mol
Exact Mass245.00
IUPAC Name2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
SMILESNc1ccc(S(=O)(=O)O)cc1C(=O)C(=O)O
InChIInChI=1S/C8H7NO6S/c9-6-2-1-4(16(13,14)15)3-5(6)7(10)8(11)12/h1-3H,9H2,(H,11,12)(H,13,14,15)
InChIKeyPEXOQNGKPQCEJB-UHFFFAOYSA-N
XLogP-0.22
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2-amino-5-sulfobenzoate
CID 101305590
4-amino-3-(hydrazinecarbonyl)benzenesulfonic acid
CID 131492484
4-amino-3-bromobenzenesulfonic acid
CID 18398323
2-amino-5-ethylsulfonylbenzoic acid
CID 141345275
4-sulfophthalic acid;trihydrochloride
CID 173375578
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
2-amino-5-tert-butylsulfonylbenzoic acid
CID 102742057
2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
CID 22706692
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
2-amino-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
CID 154206653
4-aminobenzenesulfonic acid;2-aminoterephthalic acid
CID 175797822
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-sulfophenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-amino-5-sulfophenyl)-2-oxoacetic acid (CID 15250315) is 2-(2-amino-5-sulfophenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-amino-5-sulfophenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-amino-5-sulfophenyl)-2-oxoacetic acid is Nc1ccc(S(=O)(=O)O)cc1C(=O)C(=O)O.
What is the InChIKey of 2-(2-amino-5-sulfophenyl)-2-oxoacetic acid?
The InChIKey is PEXOQNGKPQCEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6S/c9-6-2-1-4(16(13,14)15)3-5(6)7(10)8(11)12/h1-3H,9H2,(H,11,12)(H,13,14,15).
What are the key properties of 2-(2-amino-5-sulfophenyl)-2-oxoacetic acid?
2-(2-amino-5-sulfophenyl)-2-oxoacetic acid has a molecular weight of 245.21 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-sulfophenyl)-2-oxoacetic acid is sourced from PubChem (CID 15250315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).