disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate

C6H6Na2O8S2 — CID 23616697

IUPACdisodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate
SMILESO=S(=O)([O-])C1(O)C=CC=CC1(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H8O8S2.2Na/c7-5(15(9,10)11)3-1-2-4-6(5,8)16(12,13)14;;/h1-4,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyABMAUJCIJPBKMC-UHFFFAOYSA-L
MW316.22 g/mol
LogP-8.41
Rot. Bonds2

About disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate

disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate (PubChem CID 23616697) has the molecular formula C6H6Na2O8S2 and a molecular weight of 316.22 g/mol. Its IUPAC name is disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate.

Molecular Properties

Compound Namedisodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate
PubChem CID23616697
Molecular FormulaC6H6Na2O8S2
Molecular Weight316.22 g/mol
Exact Mass315.93
IUPAC Namedisodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate
SMILESO=S(=O)([O-])C1(O)C=CC=CC1(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H8O8S2.2Na/c7-5(15(9,10)11)3-1-2-4-6(5,8)16(12,13)14;;/h1-4,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyABMAUJCIJPBKMC-UHFFFAOYSA-L
XLogP-8.41
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 5-8.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate?
The IUPAC name of disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate (CID 23616697) is disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate.
What is the SMILES notation for disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate?
The canonical SMILES for disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate is O=S(=O)([O-])C1(O)C=CC=CC1(O)S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate?
The InChIKey is ABMAUJCIJPBKMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O8S2.2Na/c7-5(15(9,10)11)3-1-2-4-6(5,8)16(12,13)14;;/h1-4,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate?
disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate has a molecular weight of 316.22 g/mol, XLogP of -8.41, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,2-dihydroxycyclohexa-3,5-diene-1,2-disulfonate is sourced from PubChem (CID 23616697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).