1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid

C7H10O5S — CID 139603550

IUPAC1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CC(O)C(O)(S(=O)(=O)O)C=C1
InChIInChI=1S/C7H10O5S/c1-5-2-3-7(9,6(8)4-5)13(10,11)12/h2-4,6,8-9H,1H3,(H,10,11,12)
InChIKeyBBBIZNVQVUMQFA-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.56
Rot. Bonds1

About 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid

1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 139603550) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID139603550
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CC(O)C(O)(S(=O)(=O)O)C=C1
InChIInChI=1S/C7H10O5S/c1-5-2-3-7(9,6(8)4-5)13(10,11)12/h2-4,6,8-9H,1H3,(H,10,11,12)
InChIKeyBBBIZNVQVUMQFA-UHFFFAOYSA-N
XLogP-0.56
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.56
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 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 139603550) is 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CC(O)C(O)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is BBBIZNVQVUMQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-5-2-3-7(9,6(8)4-5)13(10,11)12/h2-4,6,8-9H,1H3,(H,10,11,12).
What are the key properties of 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 206.22 g/mol, XLogP of -0.56, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 139603550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).