lithium [2-(sulfinatoamino)acetyl]oxybenzene

C8H8LiNO4S — CID 165129219

IUPAClithium [2-(sulfinatoamino)acetyl]oxybenzene
SMILESO=C(CNS(=O)[O-])Oc1ccccc1.[Li+]
InChIInChI=1S/C8H9NO4S.Li/c10-8(6-9-14(11)12)13-7-4-2-1-3-5-7;/h1-5,9H,6H2,(H,11,12);/q;+1/p-1
InChIKeyQSORNFBHQIEBAW-UHFFFAOYSA-M
MW221.16 g/mol
LogP-3.02
Rot. Bonds4

About lithium [2-(sulfinatoamino)acetyl]oxybenzene

lithium [2-(sulfinatoamino)acetyl]oxybenzene (PubChem CID 165129219) has the molecular formula C8H8LiNO4S and a molecular weight of 221.16 g/mol. Its IUPAC name is lithium [2-(sulfinatoamino)acetyl]oxybenzene.

Molecular Properties

Compound Namelithium [2-(sulfinatoamino)acetyl]oxybenzene
PubChem CID165129219
Molecular FormulaC8H8LiNO4S
Molecular Weight221.16 g/mol
Exact Mass221.03
IUPAC Namelithium [2-(sulfinatoamino)acetyl]oxybenzene
SMILESO=C(CNS(=O)[O-])Oc1ccccc1.[Li+]
InChIInChI=1S/C8H9NO4S.Li/c10-8(6-9-14(11)12)13-7-4-2-1-3-5-7;/h1-5,9H,6H2,(H,11,12);/q;+1/p-1
InChIKeyQSORNFBHQIEBAW-UHFFFAOYSA-M
XLogP-3.02
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 5-3.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(sulfinatoamino)acetyl]oxymethylbenzene
CID 57164344
[2-(sulfinatoamino)acetyl]benzene
CID 23219251
[3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene
CID 174576027
3-oxo-3-phenoxypropanoic acid
CID 3015801
phenyl 2-selanylacetate
CID 174249881
phenyl propanoate
CID 161258381
2-oxo-2-phenoxyethanesulfonic acid
CID 23329753
alumane;phenyl butanoate
CID 174579212
phenyl 2-[(2E)-2-ethylidenehydrazinyl]acetate
CID 89398517
CID 161494205
CID 161494205
diphenyl nonanedioate
CID 18428919
phenyl 3-aminopropanoate;hydrochloride
CID 67243612

Frequently Asked Questions

What is the IUPAC name of lithium [2-(sulfinatoamino)acetyl]oxybenzene?
The IUPAC name of lithium [2-(sulfinatoamino)acetyl]oxybenzene (CID 165129219) is lithium [2-(sulfinatoamino)acetyl]oxybenzene.
What is the SMILES notation for lithium [2-(sulfinatoamino)acetyl]oxybenzene?
The canonical SMILES for lithium [2-(sulfinatoamino)acetyl]oxybenzene is O=C(CNS(=O)[O-])Oc1ccccc1.[Li+].
What is the InChIKey of lithium [2-(sulfinatoamino)acetyl]oxybenzene?
The InChIKey is QSORNFBHQIEBAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4S.Li/c10-8(6-9-14(11)12)13-7-4-2-1-3-5-7;/h1-5,9H,6H2,(H,11,12);/q;+1/p-1.
What are the key properties of lithium [2-(sulfinatoamino)acetyl]oxybenzene?
lithium [2-(sulfinatoamino)acetyl]oxybenzene has a molecular weight of 221.16 g/mol, XLogP of -3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [2-(sulfinatoamino)acetyl]oxybenzene is sourced from PubChem (CID 165129219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).