lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate

C18H15LiO3S — CID 122612406

IUPAClithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate
SMILESC=C(C)Cc1ccc2cc3ccccc3cc2c1S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C18H16O3S.Li/c1-12(2)9-16-8-7-15-10-13-5-3-4-6-14(13)11-17(15)18(16)22(19,20)21;/h3-8,10-11H,1,9H2,2H3,(H,19,20,21);/q;+1/p-1
InChIKeyIJCJLIRBZKTYSJ-UHFFFAOYSA-M
MW318.32 g/mol
LogP1.02
Rot. Bonds3

About lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate

lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate (PubChem CID 122612406) has the molecular formula C18H15LiO3S and a molecular weight of 318.32 g/mol. Its IUPAC name is lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate.

Molecular Properties

Compound Namelithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate
PubChem CID122612406
Molecular FormulaC18H15LiO3S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Namelithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate
SMILESC=C(C)Cc1ccc2cc3ccccc3cc2c1S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C18H16O3S.Li/c1-12(2)9-16-8-7-15-10-13-5-3-4-6-14(13)11-17(15)18(16)22(19,20)21;/h3-8,10-11H,1,9H2,2H3,(H,19,20,21);/q;+1/p-1
InChIKeyIJCJLIRBZKTYSJ-UHFFFAOYSA-M
XLogP1.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate?
The IUPAC name of lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate (CID 122612406) is lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate.
What is the SMILES notation for lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate?
The canonical SMILES for lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate is C=C(C)Cc1ccc2cc3ccccc3cc2c1S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate?
The InChIKey is IJCJLIRBZKTYSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16O3S.Li/c1-12(2)9-16-8-7-15-10-13-5-3-4-6-14(13)11-17(15)18(16)22(19,20)21;/h3-8,10-11H,1,9H2,2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate?
lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate has a molecular weight of 318.32 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate is sourced from PubChem (CID 122612406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).