lithium 4-sulfanylbenzenesulfonate

C6H5LiO3S2 — CID 175339798

IUPAClithium 4-sulfanylbenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(S)cc1.[Li+]
InChIInChI=1S/C6H6O3S2.Li/c7-11(8,9)6-3-1-5(10)2-4-6;/h1-4,10H,(H,7,8,9);/q;+1/p-1
InChIKeyNMQXHNGQHMLMFX-UHFFFAOYSA-M
MW196.18 g/mol
LogP-2.12
Rot. Bonds1

About lithium 4-sulfanylbenzenesulfonate

lithium 4-sulfanylbenzenesulfonate (PubChem CID 175339798) has the molecular formula C6H5LiO3S2 and a molecular weight of 196.18 g/mol. Its IUPAC name is lithium 4-sulfanylbenzenesulfonate.

Molecular Properties

Compound Namelithium 4-sulfanylbenzenesulfonate
PubChem CID175339798
Molecular FormulaC6H5LiO3S2
Molecular Weight196.18 g/mol
Exact Mass195.98
IUPAC Namelithium 4-sulfanylbenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(S)cc1.[Li+]
InChIInChI=1S/C6H6O3S2.Li/c7-11(8,9)6-3-1-5(10)2-4-6;/h1-4,10H,(H,7,8,9);/q;+1/p-1
InChIKeyNMQXHNGQHMLMFX-UHFFFAOYSA-M
XLogP-2.12
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
benzenesulfonate;thorium(4+)
CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243
aluminum;benzene;benzenesulfonate
CID 174875104
barium(2+);bis(4-bromobenzenesulfonate)
CID 139842323
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
indium(3+);tris(4-iodobenzenesulfonate)
CID 22604169
benzene;benzenesulfonate;ethane
CID 157453988
calcium;benzenesulfonate;hydrate
CID 21150224

Frequently Asked Questions

What is the IUPAC name of lithium 4-sulfanylbenzenesulfonate?
The IUPAC name of lithium 4-sulfanylbenzenesulfonate (CID 175339798) is lithium 4-sulfanylbenzenesulfonate.
What is the SMILES notation for lithium 4-sulfanylbenzenesulfonate?
The canonical SMILES for lithium 4-sulfanylbenzenesulfonate is O=S(=O)([O-])c1ccc(S)cc1.[Li+].
What is the InChIKey of lithium 4-sulfanylbenzenesulfonate?
The InChIKey is NMQXHNGQHMLMFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S2.Li/c7-11(8,9)6-3-1-5(10)2-4-6;/h1-4,10H,(H,7,8,9);/q;+1/p-1.
What are the key properties of lithium 4-sulfanylbenzenesulfonate?
lithium 4-sulfanylbenzenesulfonate has a molecular weight of 196.18 g/mol, XLogP of -2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-sulfanylbenzenesulfonate is sourced from PubChem (CID 175339798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).