disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate

C13H8Na2O11S2 — CID 18936021

IUPACdisodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate
SMILESO=C(c1cc(S(=O)(=O)[O-])c(O)cc1O)c1cc(S(=O)(=O)[O-])c(O)cc1O.[Na+].[Na+]
InChIInChI=1S/C13H10O11S2.2Na/c14-7-3-9(16)11(25(19,20)21)1-5(7)13(18)6-2-12(26(22,23)24)10(17)4-8(6)15;;/h1-4,14-17H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyVJUXVNHZOQNCEZ-UHFFFAOYSA-L
MW450.31 g/mol
LogP-6.44
Rot. Bonds4

About disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate

disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate (PubChem CID 18936021) has the molecular formula C13H8Na2O11S2 and a molecular weight of 450.31 g/mol. Its IUPAC name is disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate.

Molecular Properties

Compound Namedisodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate
PubChem CID18936021
Molecular FormulaC13H8Na2O11S2
Molecular Weight450.31 g/mol
Exact Mass449.93
IUPAC Namedisodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate
SMILESO=C(c1cc(S(=O)(=O)[O-])c(O)cc1O)c1cc(S(=O)(=O)[O-])c(O)cc1O.[Na+].[Na+]
InChIInChI=1S/C13H10O11S2.2Na/c14-7-3-9(16)11(25(19,20)21)1-5(7)13(18)6-2-12(26(22,23)24)10(17)4-8(6)15;;/h1-4,14-17H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyVJUXVNHZOQNCEZ-UHFFFAOYSA-L
XLogP-6.44
TPSA212.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.31
LogP ≤ 5-6.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate?
The IUPAC name of disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate (CID 18936021) is disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate.
What is the SMILES notation for disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate?
The canonical SMILES for disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate is O=C(c1cc(S(=O)(=O)[O-])c(O)cc1O)c1cc(S(=O)(=O)[O-])c(O)cc1O.[Na+].[Na+].
What is the InChIKey of disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate?
The InChIKey is VJUXVNHZOQNCEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10O11S2.2Na/c14-7-3-9(16)11(25(19,20)21)1-5(7)13(18)6-2-12(26(22,23)24)10(17)4-8(6)15;;/h1-4,14-17H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate?
disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate has a molecular weight of 450.31 g/mol, XLogP of -6.44, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate is sourced from PubChem (CID 18936021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).