4-ethenylcyclohexa-2,4-diene-1-sulfonic acid

C8H10O3S — CID 87359530

IUPAC4-ethenylcyclohexa-2,4-diene-1-sulfonic acid
SMILESC=CC1=CCC(S(=O)(=O)O)C=C1
InChIInChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-5,8H,1,6H2,(H,9,10,11)
InChIKeyBWTOSTUBPLHKFL-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.32
Rot. Bonds2

About 4-ethenylcyclohexa-2,4-diene-1-sulfonic acid

4-ethenylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87359530) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 4-ethenylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-ethenylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87359530
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name4-ethenylcyclohexa-2,4-diene-1-sulfonic acid
SMILESC=CC1=CCC(S(=O)(=O)O)C=C1
InChIInChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-5,8H,1,6H2,(H,9,10,11)
InChIKeyBWTOSTUBPLHKFL-UHFFFAOYSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethenylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4-ethenylcyclohexa-2,4-diene-1-sulfonic acid (CID 87359530) is 4-ethenylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-ethenylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4-ethenylcyclohexa-2,4-diene-1-sulfonic acid is C=CC1=CCC(S(=O)(=O)O)C=C1.
What is the InChIKey of 4-ethenylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is BWTOSTUBPLHKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-5,8H,1,6H2,(H,9,10,11).
What are the key properties of 4-ethenylcyclohexa-2,4-diene-1-sulfonic acid?
4-ethenylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 186.23 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87359530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).