lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate

C6H6LiNO5S — CID 163366844

IUPAClithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate
SMILESCS(=O)(=O)Cc1ncc(C(=O)[O-])o1.[Li+]
InChIInChI=1S/C6H7NO5S.Li/c1-13(10,11)3-5-7-2-4(12-5)6(8)9;/h2H,3H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyGUKMZWLRWTWZIP-UHFFFAOYSA-M
MW211.12 g/mol
LogP-4.41
Rot. Bonds3

About lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate

lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate (PubChem CID 163366844) has the molecular formula C6H6LiNO5S and a molecular weight of 211.12 g/mol. Its IUPAC name is lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namelithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate
PubChem CID163366844
Molecular FormulaC6H6LiNO5S
Molecular Weight211.12 g/mol
Exact Mass211.01
IUPAC Namelithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate
SMILESCS(=O)(=O)Cc1ncc(C(=O)[O-])o1.[Li+]
InChIInChI=1S/C6H7NO5S.Li/c1-13(10,11)3-5-7-2-4(12-5)6(8)9;/h2H,3H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyGUKMZWLRWTWZIP-UHFFFAOYSA-M
XLogP-4.41
TPSA100.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.12
LogP ≤ 5-4.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate (CID 163366844) is lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate is CS(=O)(=O)Cc1ncc(C(=O)[O-])o1.[Li+].
What is the InChIKey of lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is GUKMZWLRWTWZIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO5S.Li/c1-13(10,11)3-5-7-2-4(12-5)6(8)9;/h2H,3H2,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate?
lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 211.12 g/mol, XLogP of -4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 163366844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).