2-amino-4-(3-oxobutanoyl)benzenesulfonic acid

C10H11NO5S — CID 22062468

IUPAC2-amino-4-(3-oxobutanoyl)benzenesulfonic acid
SMILESCC(=O)CC(=O)c1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C10H11NO5S/c1-6(12)4-9(13)7-2-3-10(8(11)5-7)17(14,15)16/h2-3,5H,4,11H2,1H3,(H,14,15,16)
InChIKeyWKFWZWRIOOYMNR-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.68
Rot. Bonds4

About 2-amino-4-(3-oxobutanoyl)benzenesulfonic acid

2-amino-4-(3-oxobutanoyl)benzenesulfonic acid (PubChem CID 22062468) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-amino-4-(3-oxobutanoyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-(3-oxobutanoyl)benzenesulfonic acid
PubChem CID22062468
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name2-amino-4-(3-oxobutanoyl)benzenesulfonic acid
SMILESCC(=O)CC(=O)c1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C10H11NO5S/c1-6(12)4-9(13)7-2-3-10(8(11)5-7)17(14,15)16/h2-3,5H,4,11H2,1H3,(H,14,15,16)
InChIKeyWKFWZWRIOOYMNR-UHFFFAOYSA-N
XLogP0.68
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.68
H-Bond Donors ≤ 52
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-aminobenzenesulfonic acid;3-oxobutanoic acid
CID 88789184
2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid
CID 88789180
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid
CID 140767854
2-amino-4-(ethylaminomethyl)benzenesulfonic acid
CID 71408718
2-amino-4-(aminomethyl)benzenesulfonic acid
CID 18798206
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505
2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid
CID 88827678
3-amino-4-(3-methylbut-2-enylsulfamoyl)benzamide
CID 106180456
2-acetamido-4-aminobenzenesulfonic acid
CID 19766995

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-oxobutanoyl)benzenesulfonic acid?
The IUPAC name of 2-amino-4-(3-oxobutanoyl)benzenesulfonic acid (CID 22062468) is 2-amino-4-(3-oxobutanoyl)benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-(3-oxobutanoyl)benzenesulfonic acid?
The canonical SMILES for 2-amino-4-(3-oxobutanoyl)benzenesulfonic acid is CC(=O)CC(=O)c1ccc(S(=O)(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(3-oxobutanoyl)benzenesulfonic acid?
The InChIKey is WKFWZWRIOOYMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-6(12)4-9(13)7-2-3-10(8(11)5-7)17(14,15)16/h2-3,5H,4,11H2,1H3,(H,14,15,16).
What are the key properties of 2-amino-4-(3-oxobutanoyl)benzenesulfonic acid?
2-amino-4-(3-oxobutanoyl)benzenesulfonic acid has a molecular weight of 257.27 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-oxobutanoyl)benzenesulfonic acid is sourced from PubChem (CID 22062468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).