lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride

C8H9Cl2LiO3S — CID 174049527

IUPAClithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)O)c1Cl.[H-].[Li+]
InChIInChI=1S/C8H8Cl2O3S.Li.H/c1-4-3-6(9)5(2)8(7(4)10)14(11,12)13;;/h3H,1-2H3,(H,11,12,13);;/q;+1;-1
InChIKeyZOTGCVATTAKKED-UHFFFAOYSA-N
MW263.07 g/mol
LogP-0.03
Rot. Bonds1

About lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride

lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride (PubChem CID 174049527) has the molecular formula C8H9Cl2LiO3S and a molecular weight of 263.07 g/mol. Its IUPAC name is lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namelithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride
PubChem CID174049527
Molecular FormulaC8H9Cl2LiO3S
Molecular Weight263.07 g/mol
Exact Mass261.98
IUPAC Namelithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)O)c1Cl.[H-].[Li+]
InChIInChI=1S/C8H8Cl2O3S.Li.H/c1-4-3-6(9)5(2)8(7(4)10)14(11,12)13;;/h3H,1-2H3,(H,11,12,13);;/q;+1;-1
InChIKeyZOTGCVATTAKKED-UHFFFAOYSA-N
XLogP-0.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.07
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dimethylbenzenesulfonate
CID 162685742
3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid
CID 146601676
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
2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride
CID 174264022
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid
CID 60661414
3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501
N-(1-aminobutan-2-yl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 65193954
2,5-dichloro-N-(3-hydroxypropyl)-3,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 61039183
2,5-dichloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide
CID 107483495
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 17404192
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846

Frequently Asked Questions

What is the IUPAC name of lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride?
The IUPAC name of lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride (CID 174049527) is lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride.
What is the SMILES notation for lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride?
The canonical SMILES for lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride is Cc1cc(Cl)c(C)c(S(=O)(=O)O)c1Cl.[H-].[Li+].
What is the InChIKey of lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride?
The InChIKey is ZOTGCVATTAKKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O3S.Li.H/c1-4-3-6(9)5(2)8(7(4)10)14(11,12)13;;/h3H,1-2H3,(H,11,12,13);;/q;+1;-1.
What are the key properties of lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride?
lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride has a molecular weight of 263.07 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride is sourced from PubChem (CID 174049527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).