lithium 3-carboxy-5-sulfobenzoate

C8H5LiO7S — CID 23688987

IUPAClithium 3-carboxy-5-sulfobenzoate
SMILESO=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1.[Li+]
InChIInChI=1S/C8H6O7S.Li/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyGGKPBCOOXDBLLG-UHFFFAOYSA-M
MW252.13 g/mol
LogP-4.00
Rot. Bonds3

About lithium 3-carboxy-5-sulfobenzoate

lithium 3-carboxy-5-sulfobenzoate (PubChem CID 23688987) has the molecular formula C8H5LiO7S and a molecular weight of 252.13 g/mol. Its IUPAC name is lithium 3-carboxy-5-sulfobenzoate.

Molecular Properties

Compound Namelithium 3-carboxy-5-sulfobenzoate
PubChem CID23688987
Molecular FormulaC8H5LiO7S
Molecular Weight252.13 g/mol
Exact Mass251.99
IUPAC Namelithium 3-carboxy-5-sulfobenzoate
SMILESO=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1.[Li+]
InChIInChI=1S/C8H6O7S.Li/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyGGKPBCOOXDBLLG-UHFFFAOYSA-M
XLogP-4.00
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.13
LogP ≤ 5-4.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-carboxy-5-sulfobenzoate?
The IUPAC name of lithium 3-carboxy-5-sulfobenzoate (CID 23688987) is lithium 3-carboxy-5-sulfobenzoate.
What is the SMILES notation for lithium 3-carboxy-5-sulfobenzoate?
The canonical SMILES for lithium 3-carboxy-5-sulfobenzoate is O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1.[Li+].
What is the InChIKey of lithium 3-carboxy-5-sulfobenzoate?
The InChIKey is GGKPBCOOXDBLLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O7S.Li/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of lithium 3-carboxy-5-sulfobenzoate?
lithium 3-carboxy-5-sulfobenzoate has a molecular weight of 252.13 g/mol, XLogP of -4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-carboxy-5-sulfobenzoate is sourced from PubChem (CID 23688987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).