lithium;2-sulfobenzoic acid;chloride

C7H6ClLiO5S — CID 87872456

IUPAClithium;2-sulfobenzoic acid;chloride
SMILESO=C(O)c1ccccc1S(=O)(=O)O.[Cl-].[Li+]
InChIInChI=1S/C7H6O5S.ClH.Li/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);1H;/q;;+1/p-1
InChIKeyCUCQYFIWBTYXGY-UHFFFAOYSA-M
MW244.58 g/mol
LogP-5.36
Rot. Bonds2

About lithium;2-sulfobenzoic acid;chloride

lithium;2-sulfobenzoic acid;chloride (PubChem CID 87872456) has the molecular formula C7H6ClLiO5S and a molecular weight of 244.58 g/mol. Its IUPAC name is lithium;2-sulfobenzoic acid;chloride.

Molecular Properties

Compound Namelithium;2-sulfobenzoic acid;chloride
PubChem CID87872456
Molecular FormulaC7H6ClLiO5S
Molecular Weight244.58 g/mol
Exact Mass243.98
IUPAC Namelithium;2-sulfobenzoic acid;chloride
SMILESO=C(O)c1ccccc1S(=O)(=O)O.[Cl-].[Li+]
InChIInChI=1S/C7H6O5S.ClH.Li/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);1H;/q;;+1/p-1
InChIKeyCUCQYFIWBTYXGY-UHFFFAOYSA-M
XLogP-5.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.58
LogP ≤ 5-5.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;2-sulfobenzoic acid
CID 88764691
3-(2-sulfophenyl)phthalic acid
CID 18004376
benzenesulfonic acid;phthalic acid
CID 175224750
magnesium bis(2-sulfobenzoate)
CID 141193251
calcium;hydride;2-hydroxy-3-sulfobenzoic acid
CID 173091551
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
2-(fluorosulfamoyl)benzoic acid
CID 87516154
dilithium;hydride;phthalic acid
CID 173011412
magnesium;phthalic acid;dichloride
CID 22501626
sodium;hydrogen sulfate;phthalic acid
CID 161196776
2-benzylsulfonylbenzoic acid
CID 561426
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667

Frequently Asked Questions

What is the IUPAC name of lithium;2-sulfobenzoic acid;chloride?
The IUPAC name of lithium;2-sulfobenzoic acid;chloride (CID 87872456) is lithium;2-sulfobenzoic acid;chloride.
What is the SMILES notation for lithium;2-sulfobenzoic acid;chloride?
The canonical SMILES for lithium;2-sulfobenzoic acid;chloride is O=C(O)c1ccccc1S(=O)(=O)O.[Cl-].[Li+].
What is the InChIKey of lithium;2-sulfobenzoic acid;chloride?
The InChIKey is CUCQYFIWBTYXGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O5S.ClH.Li/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);1H;/q;;+1/p-1.
What are the key properties of lithium;2-sulfobenzoic acid;chloride?
lithium;2-sulfobenzoic acid;chloride has a molecular weight of 244.58 g/mol, XLogP of -5.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-sulfobenzoic acid;chloride is sourced from PubChem (CID 87872456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).