lithium 2-tert-butylbenzenesulfonate

C10H13LiO3S — CID 23719371

IUPAClithium 2-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccccc1S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C10H14O3S.Li/c1-10(2,3)8-6-4-5-7-9(8)14(11,12)13;/h4-7H,1-3H3,(H,11,12,13);/q;+1/p-1
InChIKeyMBCZPYNZDKLXAK-UHFFFAOYSA-M
MW220.22 g/mol
LogP-1.11
Rot. Bonds1

About lithium 2-tert-butylbenzenesulfonate

lithium 2-tert-butylbenzenesulfonate (PubChem CID 23719371) has the molecular formula C10H13LiO3S and a molecular weight of 220.22 g/mol. Its IUPAC name is lithium 2-tert-butylbenzenesulfonate.

Molecular Properties

Compound Namelithium 2-tert-butylbenzenesulfonate
PubChem CID23719371
Molecular FormulaC10H13LiO3S
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namelithium 2-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccccc1S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C10H14O3S.Li/c1-10(2,3)8-6-4-5-7-9(8)14(11,12)13;/h4-7H,1-3H3,(H,11,12,13);/q;+1/p-1
InChIKeyMBCZPYNZDKLXAK-UHFFFAOYSA-M
XLogP-1.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.11
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 2-tert-butylbenzenesulfonate?
The IUPAC name of lithium 2-tert-butylbenzenesulfonate (CID 23719371) is lithium 2-tert-butylbenzenesulfonate.
What is the SMILES notation for lithium 2-tert-butylbenzenesulfonate?
The canonical SMILES for lithium 2-tert-butylbenzenesulfonate is CC(C)(C)c1ccccc1S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 2-tert-butylbenzenesulfonate?
The InChIKey is MBCZPYNZDKLXAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O3S.Li/c1-10(2,3)8-6-4-5-7-9(8)14(11,12)13;/h4-7H,1-3H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium 2-tert-butylbenzenesulfonate?
lithium 2-tert-butylbenzenesulfonate has a molecular weight of 220.22 g/mol, XLogP of -1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-tert-butylbenzenesulfonate is sourced from PubChem (CID 23719371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).