lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate

C6H7LiO5S — CID 172704496

IUPAClithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate
SMILESO=S(=O)([O-])C1(O)C=CC(O)=CC1.[Li+]
InChIInChI=1S/C6H8O5S.Li/c7-5-1-3-6(8,4-2-5)12(9,10)11;/h1-3,7-8H,4H2,(H,9,10,11);/q;+1/p-1
InChIKeyDKBULPCELGQKPL-UHFFFAOYSA-M
MW198.12 g/mol
LogP-3.37
Rot. Bonds1

About lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate

lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate (PubChem CID 172704496) has the molecular formula C6H7LiO5S and a molecular weight of 198.12 g/mol. Its IUPAC name is lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namelithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate
PubChem CID172704496
Molecular FormulaC6H7LiO5S
Molecular Weight198.12 g/mol
Exact Mass198.02
IUPAC Namelithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate
SMILESO=S(=O)([O-])C1(O)C=CC(O)=CC1.[Li+]
InChIInChI=1S/C6H8O5S.Li/c7-5-1-3-6(8,4-2-5)12(9,10)11;/h1-3,7-8H,4H2,(H,9,10,11);/q;+1/p-1
InChIKeyDKBULPCELGQKPL-UHFFFAOYSA-M
XLogP-3.37
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.12
LogP ≤ 5-3.37
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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Related Compounds

bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone
CID 141380895
4-phenylcyclohexa-1,5-diene-1,4-diol
CID 22065259
4-prop-1-enylcyclohexa-1,5-diene-1,4-diol
CID 66591586
1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol
CID 176894654
4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol
CID 69194228
strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)
CID 139842170
magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate
CID 174588411
(E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 22595325
4-tert-butyl-4-ethoxycyclohexa-1,5-dien-1-ol
CID 70440356
4-[2-[4-hydroxy-1-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexa-2,4-dien-1-yl]propan-2-yl]phenol
CID 139709690
4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid
CID 175087999
4-butyl-4-tert-butylcyclohexa-1,5-dien-1-ol
CID 150421507

Frequently Asked Questions

What is the IUPAC name of lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate (CID 172704496) is lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate is O=S(=O)([O-])C1(O)C=CC(O)=CC1.[Li+].
What is the InChIKey of lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate?
The InChIKey is DKBULPCELGQKPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O5S.Li/c7-5-1-3-6(8,4-2-5)12(9,10)11;/h1-3,7-8H,4H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate?
lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate has a molecular weight of 198.12 g/mol, XLogP of -3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 172704496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).