4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid

C8H12O5S — CID 88836329

IUPAC4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid
SMILESCCC1(O)C=CC(S(=O)(=O)O)=CC1O
InChIInChI=1S/C8H12O5S/c1-2-8(10)4-3-6(5-7(8)9)14(11,12)13/h3-5,7,9-10H,2H2,1H3,(H,11,12,13)
InChIKeyKUAGZZKGCYRVBO-UHFFFAOYSA-N
MW220.25 g/mol
LogP-0.17
Rot. Bonds2

About 4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid

4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 88836329) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid
PubChem CID88836329
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid
SMILESCCC1(O)C=CC(S(=O)(=O)O)=CC1O
InChIInChI=1S/C8H12O5S/c1-2-8(10)4-3-6(5-7(8)9)14(11,12)13/h3-5,7,9-10H,2H2,1H3,(H,11,12,13)
InChIKeyKUAGZZKGCYRVBO-UHFFFAOYSA-N
XLogP-0.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.17
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 4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid (CID 88836329) is 4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid is CCC1(O)C=CC(S(=O)(=O)O)=CC1O.
What is the InChIKey of 4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is KUAGZZKGCYRVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-2-8(10)4-3-6(5-7(8)9)14(11,12)13/h3-5,7,9-10H,2H2,1H3,(H,11,12,13).
What are the key properties of 4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid?
4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 220.25 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 88836329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).