2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid

C12H17NO6S — CID 88789180

IUPAC2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.Cc1cc(N)c(S(=O)(=O)O)cc1C
InChIInChI=1S/C8H11NO3S.C4H6O3/c1-5-3-7(9)8(4-6(5)2)13(10,11)12;1-3(5)2-4(6)7/h3-4H,9H2,1-2H3,(H,10,11,12);2H2,1H3,(H,6,7)
InChIKeyYQPZSPFZHHEVGU-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.18
Rot. Bonds3

About 2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid

2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid (PubChem CID 88789180) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid
PubChem CID88789180
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.Cc1cc(N)c(S(=O)(=O)O)cc1C
InChIInChI=1S/C8H11NO3S.C4H6O3/c1-5-3-7(9)8(4-6(5)2)13(10,11)12;1-3(5)2-4(6)7/h3-4H,9H2,1-2H3,(H,10,11,12);2H2,1H3,(H,6,7)
InChIKeyYQPZSPFZHHEVGU-UHFFFAOYSA-N
XLogP1.18
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Amino-3,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid
CID 88788655
(2-Amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate
CID 88789183
2-Amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid
CID 159494441

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid?
The IUPAC name of 2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid (CID 88789180) is 2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid.
What is the SMILES notation for 2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid?
The canonical SMILES for 2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid is CC(=O)CC(=O)O.Cc1cc(N)c(S(=O)(=O)O)cc1C.
What is the InChIKey of 2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid?
The InChIKey is YQPZSPFZHHEVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S.C4H6O3/c1-5-3-7(9)8(4-6(5)2)13(10,11)12;1-3(5)2-4(6)7/h3-4H,9H2,1-2H3,(H,10,11,12);2H2,1H3,(H,6,7).
What are the key properties of 2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid?
2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid has a molecular weight of 303.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid is sourced from PubChem (CID 88789180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).