[2-(sulfinatoamino)acetyl]oxymethylbenzene

C9H10NO4S- — CID 57164344

IUPAC[2-(sulfinatoamino)acetyl]oxymethylbenzene
SMILESO=C(CNS(=O)[O-])OCc1ccccc1
InChIInChI=1S/C9H11NO4S/c11-9(6-10-15(12)13)14-7-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,12,13)/p-1
InChIKeyZSIUANYBPKLPLE-UHFFFAOYSA-M
MW228.25 g/mol
LogP0.11
Rot. Bonds5

About [2-(sulfinatoamino)acetyl]oxymethylbenzene

[2-(sulfinatoamino)acetyl]oxymethylbenzene (PubChem CID 57164344) has the molecular formula C9H10NO4S- and a molecular weight of 228.25 g/mol. Its IUPAC name is [2-(sulfinatoamino)acetyl]oxymethylbenzene.

Molecular Properties

Compound Name[2-(sulfinatoamino)acetyl]oxymethylbenzene
PubChem CID57164344
Molecular FormulaC9H10NO4S-
Molecular Weight228.25 g/mol
Exact Mass228.03
IUPAC Name[2-(sulfinatoamino)acetyl]oxymethylbenzene
SMILESO=C(CNS(=O)[O-])OCc1ccccc1
InChIInChI=1S/C9H11NO4S/c11-9(6-10-15(12)13)14-7-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,12,13)/p-1
InChIKeyZSIUANYBPKLPLE-UHFFFAOYSA-M
XLogP0.11
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-(2-hydroxyethylsulfinyl)acetate
CID 123117305
benzyl 2-aminoacetate
CID 122130027
[2-(sulfinatoamino)acetyl]benzene
CID 23219251
benzyl 2-benzamidoacetate;ethane
CID 142836612
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 2-aminoacetate;hydrochloride
CID 11701227
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-chloroacetate
CID 8786
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245

Frequently Asked Questions

What is the IUPAC name of [2-(sulfinatoamino)acetyl]oxymethylbenzene?
The IUPAC name of [2-(sulfinatoamino)acetyl]oxymethylbenzene (CID 57164344) is [2-(sulfinatoamino)acetyl]oxymethylbenzene.
What is the SMILES notation for [2-(sulfinatoamino)acetyl]oxymethylbenzene?
The canonical SMILES for [2-(sulfinatoamino)acetyl]oxymethylbenzene is O=C(CNS(=O)[O-])OCc1ccccc1.
What is the InChIKey of [2-(sulfinatoamino)acetyl]oxymethylbenzene?
The InChIKey is ZSIUANYBPKLPLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO4S/c11-9(6-10-15(12)13)14-7-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,12,13)/p-1.
What are the key properties of [2-(sulfinatoamino)acetyl]oxymethylbenzene?
[2-(sulfinatoamino)acetyl]oxymethylbenzene has a molecular weight of 228.25 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(sulfinatoamino)acetyl]oxymethylbenzene is sourced from PubChem (CID 57164344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).