lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate

C8H7Cl2LiO3S — CID 162685742

IUPAClithium 2,5-dichloro-3,6-dimethylbenzenesulfonate
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)[O-])c1Cl.[Li+]
InChIInChI=1S/C8H8Cl2O3S.Li/c1-4-3-6(9)5(2)8(7(4)10)14(11,12)13;/h3H,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyZJFFZJSLBCNQQS-UHFFFAOYSA-M
MW261.05 g/mol
LogP-0.48
Rot. Bonds1

About lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate

lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate (PubChem CID 162685742) has the molecular formula C8H7Cl2LiO3S and a molecular weight of 261.05 g/mol. Its IUPAC name is lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Namelithium 2,5-dichloro-3,6-dimethylbenzenesulfonate
PubChem CID162685742
Molecular FormulaC8H7Cl2LiO3S
Molecular Weight261.05 g/mol
Exact Mass259.97
IUPAC Namelithium 2,5-dichloro-3,6-dimethylbenzenesulfonate
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)[O-])c1Cl.[Li+]
InChIInChI=1S/C8H8Cl2O3S.Li/c1-4-3-6(9)5(2)8(7(4)10)14(11,12)13;/h3H,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyZJFFZJSLBCNQQS-UHFFFAOYSA-M
XLogP-0.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.05
LogP ≤ 5-0.48
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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Related Compounds

lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride
CID 174049527
N-(2-aminoethyl)-2,5-dichloro-N,3,6-trimethylbenzenesulfonamide
CID 55104182
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
CID 62626066
N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 43605726
3,5-dichloro-2,6-dimethylbenzenesulfonyl chloride
CID 84810118
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid
CID 60661414
2,5-dichloro-3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 8519137
3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501
1-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-2,5-dimethylpiperazine
CID 64979887
2,5-dichloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3,6-dimethylbenzenesulfonamide
CID 115750897
2,5-dichloro-N-(3-hydroxypropyl)-3,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 61039183
N-(1-aminobutan-2-yl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 65193954

Frequently Asked Questions

What is the IUPAC name of lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate?
The IUPAC name of lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate (CID 162685742) is lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate.
What is the SMILES notation for lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate?
The canonical SMILES for lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate is Cc1cc(Cl)c(C)c(S(=O)(=O)[O-])c1Cl.[Li+].
What is the InChIKey of lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate?
The InChIKey is ZJFFZJSLBCNQQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8Cl2O3S.Li/c1-4-3-6(9)5(2)8(7(4)10)14(11,12)13;/h3H,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate?
lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate has a molecular weight of 261.05 g/mol, XLogP of -0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate is sourced from PubChem (CID 162685742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).