cyclohexa-1,5-diene-1-sulfonic acid

C6H8O3S — CID 18798212

IUPACcyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CCCC=C1
InChIInChI=1S/C6H8O3S/c7-10(8,9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,7,8,9)
InChIKeyTXNGIKPGBIBAPS-UHFFFAOYSA-N
MW160.19 g/mol
LogP1.11
Rot. Bonds1

About cyclohexa-1,5-diene-1-sulfonic acid

cyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 18798212) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is cyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Namecyclohexa-1,5-diene-1-sulfonic acid
PubChem CID18798212
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Namecyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CCCC=C1
InChIInChI=1S/C6H8O3S/c7-10(8,9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,7,8,9)
InChIKeyTXNGIKPGBIBAPS-UHFFFAOYSA-N
XLogP1.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 51.11
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 cyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of cyclohexa-1,5-diene-1-sulfonic acid (CID 18798212) is cyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for cyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for cyclohexa-1,5-diene-1-sulfonic acid is O=S(=O)(O)C1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is TXNGIKPGBIBAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c7-10(8,9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,7,8,9).
What are the key properties of cyclohexa-1,5-diene-1-sulfonic acid?
cyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 160.19 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 18798212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).