lithium 4-methylsulfonylbutanoate

C5H9LiO4S — CID 21043253

IUPAClithium 4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCCC(=O)[O-].[Li+]
InChIInChI=1S/C5H10O4S.Li/c1-10(8,9)4-2-3-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyNXPAPFLRORSUMW-UHFFFAOYSA-M
MW172.13 g/mol
LogP-4.43
Rot. Bonds4

About lithium 4-methylsulfonylbutanoate

lithium 4-methylsulfonylbutanoate (PubChem CID 21043253) has the molecular formula C5H9LiO4S and a molecular weight of 172.13 g/mol. Its IUPAC name is lithium 4-methylsulfonylbutanoate.

Molecular Properties

Compound Namelithium 4-methylsulfonylbutanoate
PubChem CID21043253
Molecular FormulaC5H9LiO4S
Molecular Weight172.13 g/mol
Exact Mass172.04
IUPAC Namelithium 4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCCC(=O)[O-].[Li+]
InChIInChI=1S/C5H10O4S.Li/c1-10(8,9)4-2-3-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyNXPAPFLRORSUMW-UHFFFAOYSA-M
XLogP-4.43
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 5-4.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 4-methylsulfonylbutanoate?
The IUPAC name of lithium 4-methylsulfonylbutanoate (CID 21043253) is lithium 4-methylsulfonylbutanoate.
What is the SMILES notation for lithium 4-methylsulfonylbutanoate?
The canonical SMILES for lithium 4-methylsulfonylbutanoate is CS(=O)(=O)CCCC(=O)[O-].[Li+].
What is the InChIKey of lithium 4-methylsulfonylbutanoate?
The InChIKey is NXPAPFLRORSUMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S.Li/c1-10(8,9)4-2-3-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1.
What are the key properties of lithium 4-methylsulfonylbutanoate?
lithium 4-methylsulfonylbutanoate has a molecular weight of 172.13 g/mol, XLogP of -4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-methylsulfonylbutanoate is sourced from PubChem (CID 21043253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).