2-(benzoylsulfonylamino)acetic acid

C9H9NO5S — CID 87629327

IUPAC2-(benzoylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H9NO5S/c11-8(12)6-10-16(14,15)9(13)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12)
InChIKeyXWUKDKKIIWKPBF-UHFFFAOYSA-N
MW243.24 g/mol
LogP-0.17
Rot. Bonds4

About 2-(benzoylsulfonylamino)acetic acid

2-(benzoylsulfonylamino)acetic acid (PubChem CID 87629327) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(benzoylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(benzoylsulfonylamino)acetic acid
PubChem CID87629327
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-(benzoylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H9NO5S/c11-8(12)6-10-16(14,15)9(13)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12)
InChIKeyXWUKDKKIIWKPBF-UHFFFAOYSA-N
XLogP-0.17
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzoylsulfonylamino)acetic acid?
The IUPAC name of 2-(benzoylsulfonylamino)acetic acid (CID 87629327) is 2-(benzoylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(benzoylsulfonylamino)acetic acid?
The canonical SMILES for 2-(benzoylsulfonylamino)acetic acid is O=C(O)CNS(=O)(=O)C(=O)c1ccccc1.
What is the InChIKey of 2-(benzoylsulfonylamino)acetic acid?
The InChIKey is XWUKDKKIIWKPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-8(12)6-10-16(14,15)9(13)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12).
What are the key properties of 2-(benzoylsulfonylamino)acetic acid?
2-(benzoylsulfonylamino)acetic acid has a molecular weight of 243.24 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzoylsulfonylamino)acetic acid is sourced from PubChem (CID 87629327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).