dilithium;3-carboxy-4-oxidobenzenesulfonate

C7H4Li2O6S — CID 54719020

IUPACdilithium;3-carboxy-4-oxidobenzenesulfonate
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[Li+].[Li+]
InChIInChI=1S/C7H6O6S.2Li/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;/h1-3,8H,(H,9,10)(H,11,12,13);;/q;2*+1/p-2
InChIKeyDUXKCDAVBBPHEQ-UHFFFAOYSA-L
MW230.05 g/mol
LogP-6.63
Rot. Bonds2

About dilithium;3-carboxy-4-oxidobenzenesulfonate

dilithium;3-carboxy-4-oxidobenzenesulfonate (PubChem CID 54719020) has the molecular formula C7H4Li2O6S and a molecular weight of 230.05 g/mol. Its IUPAC name is dilithium;3-carboxy-4-oxidobenzenesulfonate.

Molecular Properties

Compound Namedilithium;3-carboxy-4-oxidobenzenesulfonate
PubChem CID54719020
Molecular FormulaC7H4Li2O6S
Molecular Weight230.05 g/mol
Exact Mass230.00
IUPAC Namedilithium;3-carboxy-4-oxidobenzenesulfonate
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[Li+].[Li+]
InChIInChI=1S/C7H6O6S.2Li/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;/h1-3,8H,(H,9,10)(H,11,12,13);;/q;2*+1/p-2
InChIKeyDUXKCDAVBBPHEQ-UHFFFAOYSA-L
XLogP-6.63
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 5-6.63
H-Bond Donors ≤ 51
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 dilithium;3-carboxy-4-oxidobenzenesulfonate?
The IUPAC name of dilithium;3-carboxy-4-oxidobenzenesulfonate (CID 54719020) is dilithium;3-carboxy-4-oxidobenzenesulfonate.
What is the SMILES notation for dilithium;3-carboxy-4-oxidobenzenesulfonate?
The canonical SMILES for dilithium;3-carboxy-4-oxidobenzenesulfonate is O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[Li+].[Li+].
What is the InChIKey of dilithium;3-carboxy-4-oxidobenzenesulfonate?
The InChIKey is DUXKCDAVBBPHEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O6S.2Li/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;/h1-3,8H,(H,9,10)(H,11,12,13);;/q;2*+1/p-2.
What are the key properties of dilithium;3-carboxy-4-oxidobenzenesulfonate?
dilithium;3-carboxy-4-oxidobenzenesulfonate has a molecular weight of 230.05 g/mol, XLogP of -6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;3-carboxy-4-oxidobenzenesulfonate is sourced from PubChem (CID 54719020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).