lithium 4-carboxybenzenesulfonate

C7H5LiO5S — CID 175581947

IUPAClithium 4-carboxybenzenesulfonate
SMILESO=C(O)c1ccc(S(=O)(=O)[O-])cc1.[Li+]
InChIInChI=1S/C7H6O5S.Li/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyMTGNJBFEYCOWHV-UHFFFAOYSA-M
MW208.12 g/mol
LogP-2.71
Rot. Bonds2

About lithium 4-carboxybenzenesulfonate

lithium 4-carboxybenzenesulfonate (PubChem CID 175581947) has the molecular formula C7H5LiO5S and a molecular weight of 208.12 g/mol. Its IUPAC name is lithium 4-carboxybenzenesulfonate.

Molecular Properties

Compound Namelithium 4-carboxybenzenesulfonate
PubChem CID175581947
Molecular FormulaC7H5LiO5S
Molecular Weight208.12 g/mol
Exact Mass208.00
IUPAC Namelithium 4-carboxybenzenesulfonate
SMILESO=C(O)c1ccc(S(=O)(=O)[O-])cc1.[Li+]
InChIInChI=1S/C7H6O5S.Li/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyMTGNJBFEYCOWHV-UHFFFAOYSA-M
XLogP-2.71
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 5-2.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
dipotassium;4-sulfonatobenzoate
CID 112758441
magnesium 4-sulfonatobenzoate
CID 162314428
terephthalic acid
CID 160582437
bis((4-carboxyphenyl)azanium);sulfate
CID 139059935
lithium;copper;hydride;terephthalic acid
CID 175298386
4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
CID 159433039
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid
CID 144547570
4-carboxyoxysulfonylbenzoic acid
CID 174436261

Frequently Asked Questions

What is the IUPAC name of lithium 4-carboxybenzenesulfonate?
The IUPAC name of lithium 4-carboxybenzenesulfonate (CID 175581947) is lithium 4-carboxybenzenesulfonate.
What is the SMILES notation for lithium 4-carboxybenzenesulfonate?
The canonical SMILES for lithium 4-carboxybenzenesulfonate is O=C(O)c1ccc(S(=O)(=O)[O-])cc1.[Li+].
What is the InChIKey of lithium 4-carboxybenzenesulfonate?
The InChIKey is MTGNJBFEYCOWHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O5S.Li/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1.
What are the key properties of lithium 4-carboxybenzenesulfonate?
lithium 4-carboxybenzenesulfonate has a molecular weight of 208.12 g/mol, XLogP of -2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-carboxybenzenesulfonate is sourced from PubChem (CID 175581947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).