lithium 3-methylbutane-1-sulfonate

C5H11LiO3S — CID 122481809

IUPAClithium 3-methylbutane-1-sulfonate
SMILESCC(C)CCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C5H12O3S.Li/c1-5(2)3-4-9(6,7)8;/h5H,3-4H2,1-2H3,(H,6,7,8);/q;+1/p-1
InChIKeyCBWNTLSFFSKIMB-UHFFFAOYSA-M
MW158.15 g/mol
LogP-2.42
Rot. Bonds3

About lithium 3-methylbutane-1-sulfonate

lithium 3-methylbutane-1-sulfonate (PubChem CID 122481809) has the molecular formula C5H11LiO3S and a molecular weight of 158.15 g/mol. Its IUPAC name is lithium 3-methylbutane-1-sulfonate.

Molecular Properties

Compound Namelithium 3-methylbutane-1-sulfonate
PubChem CID122481809
Molecular FormulaC5H11LiO3S
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namelithium 3-methylbutane-1-sulfonate
SMILESCC(C)CCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C5H12O3S.Li/c1-5(2)3-4-9(6,7)8;/h5H,3-4H2,1-2H3,(H,6,7,8);/q;+1/p-1
InChIKeyCBWNTLSFFSKIMB-UHFFFAOYSA-M
XLogP-2.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 3-methylbutane-1-sulfonate?
The IUPAC name of lithium 3-methylbutane-1-sulfonate (CID 122481809) is lithium 3-methylbutane-1-sulfonate.
What is the SMILES notation for lithium 3-methylbutane-1-sulfonate?
The canonical SMILES for lithium 3-methylbutane-1-sulfonate is CC(C)CCS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 3-methylbutane-1-sulfonate?
The InChIKey is CBWNTLSFFSKIMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O3S.Li/c1-5(2)3-4-9(6,7)8;/h5H,3-4H2,1-2H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of lithium 3-methylbutane-1-sulfonate?
lithium 3-methylbutane-1-sulfonate has a molecular weight of 158.15 g/mol, XLogP of -2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-methylbutane-1-sulfonate is sourced from PubChem (CID 122481809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).