2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid

C7H8O5S — CID 87696287

IUPAC2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C1C(S(=O)(=O)O)=C(O)C=CC1O
InChIInChI=1S/C7H8O5S/c1-4-5(8)2-3-6(9)7(4)13(10,11)12/h2-3,5,8-9H,1H2,(H,10,11,12)
InChIKeyQMRMYDSLIDNSKM-UHFFFAOYSA-N
MW204.20 g/mol
LogP0.13
Rot. Bonds1

About 2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid

2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 87696287) has the molecular formula C7H8O5S and a molecular weight of 204.20 g/mol. Its IUPAC name is 2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid
PubChem CID87696287
Molecular FormulaC7H8O5S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Name2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C1C(S(=O)(=O)O)=C(O)C=CC1O
InChIInChI=1S/C7H8O5S/c1-4-5(8)2-3-6(9)7(4)13(10,11)12/h2-3,5,8-9H,1H2,(H,10,11,12)
InChIKeyQMRMYDSLIDNSKM-UHFFFAOYSA-N
XLogP0.13
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid (CID 87696287) is 2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid is C=C1C(S(=O)(=O)O)=C(O)C=CC1O.
What is the InChIKey of 2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is QMRMYDSLIDNSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S/c1-4-5(8)2-3-6(9)7(4)13(10,11)12/h2-3,5,8-9H,1H2,(H,10,11,12).
What are the key properties of 2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 204.20 g/mol, XLogP of 0.13, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 87696287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).