disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate

C12H8Na2O8S2 — CID 59027703

IUPACdisodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(-c2ccc(O)c(OOO[S-])c2)ccc1O.[Na+].[Na+]
InChIInChI=1S/C12H10O8S2.2Na/c13-9-3-1-7(5-11(9)18-19-20-21)8-2-4-10(14)12(6-8)22(15,16)17;;/h1-6,13-14,21H,(H,15,16,17);;/q;2*+1/p-2
InChIKeyRJYCZDDZVCJDMK-UHFFFAOYSA-L
MW390.30 g/mol
LogP-4.62
Rot. Bonds5

About disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate

disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate (PubChem CID 59027703) has the molecular formula C12H8Na2O8S2 and a molecular weight of 390.30 g/mol. Its IUPAC name is disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate
PubChem CID59027703
Molecular FormulaC12H8Na2O8S2
Molecular Weight390.30 g/mol
Exact Mass389.95
IUPAC Namedisodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(-c2ccc(O)c(OOO[S-])c2)ccc1O.[Na+].[Na+]
InChIInChI=1S/C12H10O8S2.2Na/c13-9-3-1-7(5-11(9)18-19-20-21)8-2-4-10(14)12(6-8)22(15,16)17;;/h1-6,13-14,21H,(H,15,16,17);;/q;2*+1/p-2
InChIKeyRJYCZDDZVCJDMK-UHFFFAOYSA-L
XLogP-4.62
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 5-4.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate?
The IUPAC name of disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate (CID 59027703) is disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate.
What is the SMILES notation for disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate?
The canonical SMILES for disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate is O=S(=O)([O-])c1cc(-c2ccc(O)c(OOO[S-])c2)ccc1O.[Na+].[Na+].
What is the InChIKey of disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate?
The InChIKey is RJYCZDDZVCJDMK-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10O8S2.2Na/c13-9-3-1-7(5-11(9)18-19-20-21)8-2-4-10(14)12(6-8)22(15,16)17;;/h1-6,13-14,21H,(H,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate?
disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate has a molecular weight of 390.30 g/mol, XLogP of -4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-hydroxy-5-(4-hydroxy-3-sulfidooxyperoxyphenyl)benzenesulfonate is sourced from PubChem (CID 59027703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).