1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid

C6H8O8S2 — CID 87142792

IUPAC1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid
SMILESO=S(=O)(O)C1=C(O)C=CC(O)(S(=O)(=O)O)C1
InChIInChI=1S/C6H8O8S2/c7-4-1-2-6(8,16(12,13)14)3-5(4)15(9,10)11/h1-2,7-8H,3H2,(H,9,10,11)(H,12,13,14)
InChIKeyHLZIJNGBTNAPDZ-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.82
Rot. Bonds2

About 1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid

1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid (PubChem CID 87142792) has the molecular formula C6H8O8S2 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid.

Molecular Properties

Compound Name1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid
PubChem CID87142792
Molecular FormulaC6H8O8S2
Molecular Weight272.26 g/mol
Exact Mass271.97
IUPAC Name1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid
SMILESO=S(=O)(O)C1=C(O)C=CC(O)(S(=O)(=O)O)C1
InChIInChI=1S/C6H8O8S2/c7-4-1-2-6(8,16(12,13)14)3-5(4)15(9,10)11/h1-2,7-8H,3H2,(H,9,10,11)(H,12,13,14)
InChIKeyHLZIJNGBTNAPDZ-UHFFFAOYSA-N
XLogP-0.82
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid?
The IUPAC name of 1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid (CID 87142792) is 1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid.
What is the SMILES notation for 1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid?
The canonical SMILES for 1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid is O=S(=O)(O)C1=C(O)C=CC(O)(S(=O)(=O)O)C1.
What is the InChIKey of 1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid?
The InChIKey is HLZIJNGBTNAPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O8S2/c7-4-1-2-6(8,16(12,13)14)3-5(4)15(9,10)11/h1-2,7-8H,3H2,(H,9,10,11)(H,12,13,14).
What are the key properties of 1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid?
1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid has a molecular weight of 272.26 g/mol, XLogP of -0.82, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxycyclohexa-3,5-diene-1,3-disulfonic acid is sourced from PubChem (CID 87142792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).