2-amino-2-oxo-1-phenylethanesulfonic acid

C8H9NO4S — CID 23199431

IUPAC2-amino-2-oxo-1-phenylethanesulfonic acid
SMILESNC(=O)C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C8H9NO4S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,9,10)(H,11,12,13)
InChIKeyIQHUVHJUVBKUIT-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.10
Rot. Bonds3

About 2-amino-2-oxo-1-phenylethanesulfonic acid

2-amino-2-oxo-1-phenylethanesulfonic acid (PubChem CID 23199431) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-amino-2-oxo-1-phenylethanesulfonic acid.

Molecular Properties

Compound Name2-amino-2-oxo-1-phenylethanesulfonic acid
PubChem CID23199431
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-amino-2-oxo-1-phenylethanesulfonic acid
SMILESNC(=O)C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C8H9NO4S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,9,10)(H,11,12,13)
InChIKeyIQHUVHJUVBKUIT-UHFFFAOYSA-N
XLogP0.10
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 ≤ 50.10
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-amino-2-oxo-1-phenylethanesulfonic acid?
The IUPAC name of 2-amino-2-oxo-1-phenylethanesulfonic acid (CID 23199431) is 2-amino-2-oxo-1-phenylethanesulfonic acid.
What is the SMILES notation for 2-amino-2-oxo-1-phenylethanesulfonic acid?
The canonical SMILES for 2-amino-2-oxo-1-phenylethanesulfonic acid is NC(=O)C(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 2-amino-2-oxo-1-phenylethanesulfonic acid?
The InChIKey is IQHUVHJUVBKUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,9,10)(H,11,12,13).
What are the key properties of 2-amino-2-oxo-1-phenylethanesulfonic acid?
2-amino-2-oxo-1-phenylethanesulfonic acid has a molecular weight of 215.23 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-oxo-1-phenylethanesulfonic acid is sourced from PubChem (CID 23199431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).