lithium;hydride;phenyl 3-sulfamoyloxypropanoate

C9H12LiNO5S — CID 174172487

IUPAClithium;hydride;phenyl 3-sulfamoyloxypropanoate
SMILESNS(=O)(=O)OCCC(=O)Oc1ccccc1.[H-].[Li+]
InChIInChI=1S/C9H11NO5S.Li.H/c10-16(12,13)14-7-6-9(11)15-8-4-2-1-3-5-8;;/h1-5H,6-7H2,(H2,10,12,13);;/q;+1;-1
InChIKeyIWSDIUISSOGVRU-UHFFFAOYSA-N
MW253.20 g/mol
LogP-2.68
Rot. Bonds5

About lithium;hydride;phenyl 3-sulfamoyloxypropanoate

lithium;hydride;phenyl 3-sulfamoyloxypropanoate (PubChem CID 174172487) has the molecular formula C9H12LiNO5S and a molecular weight of 253.20 g/mol. Its IUPAC name is lithium;hydride;phenyl 3-sulfamoyloxypropanoate.

Molecular Properties

Compound Namelithium;hydride;phenyl 3-sulfamoyloxypropanoate
PubChem CID174172487
Molecular FormulaC9H12LiNO5S
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Namelithium;hydride;phenyl 3-sulfamoyloxypropanoate
SMILESNS(=O)(=O)OCCC(=O)Oc1ccccc1.[H-].[Li+]
InChIInChI=1S/C9H11NO5S.Li.H/c10-16(12,13)14-7-6-9(11)15-8-4-2-1-3-5-8;;/h1-5H,6-7H2,(H2,10,12,13);;/q;+1;-1
InChIKeyIWSDIUISSOGVRU-UHFFFAOYSA-N
XLogP-2.68
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-aminopropanoate;hydrochloride
CID 67243612
diphenyl nonanedioate
CID 18428919
phenyl 4-aminobutanoate
CID 54753951
tris(3-oxo-3-phenoxypropyl)stannanylium chloride
CID 23330179
phenyl butanoate
CID 20354
phenyl 5-phenoxypentanoate
CID 54534861
(4-phenoxyphenyl) 3-aminopropanoate
CID 94272044
phenyl butanoate;zirconium
CID 175596905
2-oxo-2-phenoxyethanesulfonic acid
CID 23329753
alumane;phenyl butanoate
CID 174579212
phenyl 6-aminohexanoate
CID 67610552
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;phenyl 3-sulfamoyloxypropanoate?
The IUPAC name of lithium;hydride;phenyl 3-sulfamoyloxypropanoate (CID 174172487) is lithium;hydride;phenyl 3-sulfamoyloxypropanoate.
What is the SMILES notation for lithium;hydride;phenyl 3-sulfamoyloxypropanoate?
The canonical SMILES for lithium;hydride;phenyl 3-sulfamoyloxypropanoate is NS(=O)(=O)OCCC(=O)Oc1ccccc1.[H-].[Li+].
What is the InChIKey of lithium;hydride;phenyl 3-sulfamoyloxypropanoate?
The InChIKey is IWSDIUISSOGVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S.Li.H/c10-16(12,13)14-7-6-9(11)15-8-4-2-1-3-5-8;;/h1-5H,6-7H2,(H2,10,12,13);;/q;+1;-1.
What are the key properties of lithium;hydride;phenyl 3-sulfamoyloxypropanoate?
lithium;hydride;phenyl 3-sulfamoyloxypropanoate has a molecular weight of 253.20 g/mol, XLogP of -2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;phenyl 3-sulfamoyloxypropanoate is sourced from PubChem (CID 174172487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).