[2-(sulfinatoamino)acetyl]benzene

C8H8NO3S- — CID 23219251

IUPAC[2-(sulfinatoamino)acetyl]benzene
SMILESO=C(CNS(=O)[O-])c1ccccc1
InChIInChI=1S/C8H9NO3S/c10-8(6-9-13(11)12)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)/p-1
InChIKeyJSPBLMJTXFXGPJ-UHFFFAOYSA-M
MW198.22 g/mol
LogP0.25
Rot. Bonds4

About [2-(sulfinatoamino)acetyl]benzene

[2-(sulfinatoamino)acetyl]benzene (PubChem CID 23219251) has the molecular formula C8H8NO3S- and a molecular weight of 198.22 g/mol. Its IUPAC name is [2-(sulfinatoamino)acetyl]benzene.

Molecular Properties

Compound Name[2-(sulfinatoamino)acetyl]benzene
PubChem CID23219251
Molecular FormulaC8H8NO3S-
Molecular Weight198.22 g/mol
Exact Mass198.02
IUPAC Name[2-(sulfinatoamino)acetyl]benzene
SMILESO=C(CNS(=O)[O-])c1ccccc1
InChIInChI=1S/C8H9NO3S/c10-8(6-9-13(11)12)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)/p-1
InChIKeyJSPBLMJTXFXGPJ-UHFFFAOYSA-M
XLogP0.25
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium [2-(sulfinatoamino)acetyl]oxybenzene
CID 165129219
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
[2-(sulfinatoamino)acetyl]oxymethylbenzene
CID 57164344
2-(aminomethylamino)-1-phenylethanone
CID 59627873
silver 3-oxo-3-phenylpropanoate
CID 86633512
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
2-(ethylamino)-1-phenylethanone;methanol
CID 143922516
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
1,15-diphenylpentadecane-1,15-dione
CID 159981687
2-anilino-1-[4-(2-anilinoacetyl)phenyl]ethanone
CID 2749284

Frequently Asked Questions

What is the IUPAC name of [2-(sulfinatoamino)acetyl]benzene?
The IUPAC name of [2-(sulfinatoamino)acetyl]benzene (CID 23219251) is [2-(sulfinatoamino)acetyl]benzene.
What is the SMILES notation for [2-(sulfinatoamino)acetyl]benzene?
The canonical SMILES for [2-(sulfinatoamino)acetyl]benzene is O=C(CNS(=O)[O-])c1ccccc1.
What is the InChIKey of [2-(sulfinatoamino)acetyl]benzene?
The InChIKey is JSPBLMJTXFXGPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO3S/c10-8(6-9-13(11)12)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)/p-1.
What are the key properties of [2-(sulfinatoamino)acetyl]benzene?
[2-(sulfinatoamino)acetyl]benzene has a molecular weight of 198.22 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(sulfinatoamino)acetyl]benzene is sourced from PubChem (CID 23219251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).