2-(2-amino-2-oxoethyl)benzenesulfonic acid

C8H9NO4S — CID 19983573

IUPAC2-(2-amino-2-oxoethyl)benzenesulfonic acid
SMILESNC(=O)Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H9NO4S/c9-8(10)5-6-3-1-2-4-7(6)14(11,12)13/h1-4H,5H2,(H2,9,10)(H,11,12,13)
InChIKeyZSUYZIHQOHWLFU-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.04
Rot. Bonds3

About 2-(2-amino-2-oxoethyl)benzenesulfonic acid

2-(2-amino-2-oxoethyl)benzenesulfonic acid (PubChem CID 19983573) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)benzenesulfonic acid
PubChem CID19983573
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-(2-amino-2-oxoethyl)benzenesulfonic acid
SMILESNC(=O)Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H9NO4S/c9-8(10)5-6-3-1-2-4-7(6)14(11,12)13/h1-4H,5H2,(H2,9,10)(H,11,12,13)
InChIKeyZSUYZIHQOHWLFU-UHFFFAOYSA-N
XLogP-0.04
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)benzenesulfonic acid?
The IUPAC name of 2-(2-amino-2-oxoethyl)benzenesulfonic acid (CID 19983573) is 2-(2-amino-2-oxoethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)benzenesulfonic acid?
The canonical SMILES for 2-(2-amino-2-oxoethyl)benzenesulfonic acid is NC(=O)Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-amino-2-oxoethyl)benzenesulfonic acid?
The InChIKey is ZSUYZIHQOHWLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c9-8(10)5-6-3-1-2-4-7(6)14(11,12)13/h1-4H,5H2,(H2,9,10)(H,11,12,13).
What are the key properties of 2-(2-amino-2-oxoethyl)benzenesulfonic acid?
2-(2-amino-2-oxoethyl)benzenesulfonic acid has a molecular weight of 215.23 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)benzenesulfonic acid is sourced from PubChem (CID 19983573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).