3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid

C8H10O10S2 — CID 141403175

IUPAC3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
SMILESCOc1c(O)c(O)c(S(=O)(=O)O)c(S(=O)(=O)O)c1OC
InChIInChI=1S/C8H10O10S2/c1-17-5-3(9)4(10)7(19(11,12)13)8(6(5)18-2)20(14,15)16/h9-10H,1-2H3,(H,11,12,13)(H,14,15,16)
InChIKeyMYGHGIRANXDYBF-UHFFFAOYSA-N
MW330.29 g/mol
LogP-0.39
Rot. Bonds4

About 3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid

3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid (PubChem CID 141403175) has the molecular formula C8H10O10S2 and a molecular weight of 330.29 g/mol. Its IUPAC name is 3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
PubChem CID141403175
Molecular FormulaC8H10O10S2
Molecular Weight330.29 g/mol
Exact Mass329.97
IUPAC Name3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
SMILESCOc1c(O)c(O)c(S(=O)(=O)O)c(S(=O)(=O)O)c1OC
InChIInChI=1S/C8H10O10S2/c1-17-5-3(9)4(10)7(19(11,12)13)8(6(5)18-2)20(14,15)16/h9-10H,1-2H3,(H,11,12,13)(H,14,15,16)
InChIKeyMYGHGIRANXDYBF-UHFFFAOYSA-N
XLogP-0.39
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid?
The IUPAC name of 3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid (CID 141403175) is 3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid.
What is the SMILES notation for 3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid?
The canonical SMILES for 3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid is COc1c(O)c(O)c(S(=O)(=O)O)c(S(=O)(=O)O)c1OC.
What is the InChIKey of 3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid?
The InChIKey is MYGHGIRANXDYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O10S2/c1-17-5-3(9)4(10)7(19(11,12)13)8(6(5)18-2)20(14,15)16/h9-10H,1-2H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid?
3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid has a molecular weight of 330.29 g/mol, XLogP of -0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid is sourced from PubChem (CID 141403175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).