1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid

C7H10O6S — CID 139603557

IUPAC1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCOC1=CC=CC(O)(S(=O)(=O)O)C1O
InChIInChI=1S/C7H10O6S/c1-13-5-3-2-4-7(9,6(5)8)14(10,11)12/h2-4,6,8-9H,1H3,(H,10,11,12)
InChIKeyPYHRUDOETRHKLQ-UHFFFAOYSA-N
MW222.22 g/mol
LogP-0.98
Rot. Bonds2

About 1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid

1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 139603557) has the molecular formula C7H10O6S and a molecular weight of 222.22 g/mol. Its IUPAC name is 1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid
PubChem CID139603557
Molecular FormulaC7H10O6S
Molecular Weight222.22 g/mol
Exact Mass222.02
IUPAC Name1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCOC1=CC=CC(O)(S(=O)(=O)O)C1O
InChIInChI=1S/C7H10O6S/c1-13-5-3-2-4-7(9,6(5)8)14(10,11)12/h2-4,6,8-9H,1H3,(H,10,11,12)
InChIKeyPYHRUDOETRHKLQ-UHFFFAOYSA-N
XLogP-0.98
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid
CID 88515897
6-[(6-hydroxy-1,5-dimethoxycyclohexa-2,4-dien-1-yl)diazenyl]-2,6-dimethoxycyclohexa-2,4-dien-1-ol
CID 141367843
dimethyl 1,2-dihydroxycyclohexa-3,5-diene-1,3-dicarboxylate
CID 67068970
1-(5,6-dihydroxy-5-propylcyclohexa-1,3-dien-1-yl)ethanone
CID 70374779
1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 154183055
6-ethenyl-2,6-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 146295493
4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 72828494
5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 150104265
3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one
CID 67758876
1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid
CID 150475317
sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate
CID 175360315
1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine
CID 158590864

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid (CID 139603557) is 1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid is COC1=CC=CC(O)(S(=O)(=O)O)C1O.
What is the InChIKey of 1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is PYHRUDOETRHKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6S/c1-13-5-3-2-4-7(9,6(5)8)14(10,11)12/h2-4,6,8-9H,1H3,(H,10,11,12).
What are the key properties of 1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid?
1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 222.22 g/mol, XLogP of -0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 139603557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).