calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate

C6H4CaO8S2 — CID 3040233

IUPACcalcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate
SMILESO=S(=O)([O-])c1cc(O)ccc1S(=O)(=O)O[O-].[Ca+2]
InChIInChI=1S/C6H6O8S2.Ca/c7-4-1-2-5(16(12,13)14-8)6(3-4)15(9,10)11;/h1-3,7-8H,(H,9,10,11);/q;+2/p-2
InChIKeyGDLGDIMXRVQIFB-UHFFFAOYSA-L
MW308.30 g/mol
LogP-2.10
Rot. Bonds3

About calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate

calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate (PubChem CID 3040233) has the molecular formula C6H4CaO8S2 and a molecular weight of 308.30 g/mol. Its IUPAC name is calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate.

Molecular Properties

Compound Namecalcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate
PubChem CID3040233
Molecular FormulaC6H4CaO8S2
Molecular Weight308.30 g/mol
Exact Mass307.90
IUPAC Namecalcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate
SMILESO=S(=O)([O-])c1cc(O)ccc1S(=O)(=O)O[O-].[Ca+2]
InChIInChI=1S/C6H6O8S2.Ca/c7-4-1-2-5(16(12,13)14-8)6(3-4)15(9,10)11;/h1-3,7-8H,(H,9,10,11);/q;+2/p-2
InChIKeyGDLGDIMXRVQIFB-UHFFFAOYSA-L
XLogP-2.10
TPSA143.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxybenzenesulfonic acid
CID 4765
Zinc Phenolsulfonate
CID 31391
p-Hydroxybenzenesulfonamide
CID 74093
Sodium 4-hydroxybenzenesulfonate
CID 4379756
Phenoldisulfonic acid
CID 66787
Sodium P-phenolsulfonate dihydrate
CID 23666329
4-Sulfophenol
CID 3010347
3,4-Dihydroxybenzenesulfonic acid
CID 189003
o-Phenolsulfonic acid
CID 11867
3-Hydroxybenzenesulfonamide
CID 637557
Sodium O-phenolsulfonate
CID 23674503
4-Hydroxybenzene-1-sulfonyl fluoride
CID 308444

Frequently Asked Questions

What is the IUPAC name of calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate?
The IUPAC name of calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate (CID 3040233) is calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate.
What is the SMILES notation for calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate?
The canonical SMILES for calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate is O=S(=O)([O-])c1cc(O)ccc1S(=O)(=O)O[O-].[Ca+2].
What is the InChIKey of calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate?
The InChIKey is GDLGDIMXRVQIFB-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6O8S2.Ca/c7-4-1-2-5(16(12,13)14-8)6(3-4)15(9,10)11;/h1-3,7-8H,(H,9,10,11);/q;+2/p-2.
What are the key properties of calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate?
calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate has a molecular weight of 308.30 g/mol, XLogP of -2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 5-hydroxy-2-oxidooxysulfonylbenzenesulfonate is sourced from PubChem (CID 3040233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).