1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid

C6H8O11S3 — CID 19825486

IUPAC1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid
SMILESO=S(=O)(O)C1=CC(O)(S(=O)(=O)O)C(O)(S(=O)(=O)O)C=C1
InChIInChI=1S/C6H8O11S3/c7-5(19(12,13)14)2-1-4(18(9,10)11)3-6(5,8)20(15,16)17/h1-3,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17)
InChIKeyYIBLQDIFJPWHLU-UHFFFAOYSA-N
MW352.32 g/mol
LogP-2.52
Rot. Bonds3

About 1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid

1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid (PubChem CID 19825486) has the molecular formula C6H8O11S3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid.

Molecular Properties

Compound Name1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid
PubChem CID19825486
Molecular FormulaC6H8O11S3
Molecular Weight352.32 g/mol
Exact Mass351.92
IUPAC Name1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid
SMILESO=S(=O)(O)C1=CC(O)(S(=O)(=O)O)C(O)(S(=O)(=O)O)C=C1
InChIInChI=1S/C6H8O11S3/c7-5(19(12,13)14)2-1-4(18(9,10)11)3-6(5,8)20(15,16)17/h1-3,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17)
InChIKeyYIBLQDIFJPWHLU-UHFFFAOYSA-N
XLogP-2.52
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid
CID 18374249
6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol
CID 140555943
1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid
CID 170560989
4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid
CID 88598414
2-amino-1-hydroxy-2H-naphthalene-1,5-disulfonic acid
CID 87878168
4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid
CID 86741867
4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid
CID 172794494
1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid
CID 14112809
strontium;hydride;2,4,5-trichlorobenzenesulfonic acid
CID 173480175
cyclohexa-1,5-diene-1-sulfonic acid
CID 18798212
3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid
CID 166725033
2-hydroxy-1-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid
CID 87198952

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid?
The IUPAC name of 1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid (CID 19825486) is 1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid.
What is the SMILES notation for 1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid?
The canonical SMILES for 1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid is O=S(=O)(O)C1=CC(O)(S(=O)(=O)O)C(O)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid?
The InChIKey is YIBLQDIFJPWHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O11S3/c7-5(19(12,13)14)2-1-4(18(9,10)11)3-6(5,8)20(15,16)17/h1-3,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17).
What are the key properties of 1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid?
1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid has a molecular weight of 352.32 g/mol, XLogP of -2.52, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid is sourced from PubChem (CID 19825486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).