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

C6H7BrO3S — CID 163532712

IUPAC4-bromocyclohexa-2,4-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1C=CC(Br)=CC1
InChIInChI=1S/C6H7BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-3,6H,4H2,(H,8,9,10)
InChIKeyDUJASXPCOLTCPO-UHFFFAOYSA-N
MW239.09 g/mol
LogP1.48
Rot. Bonds1

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

4-bromocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 163532712) has the molecular formula C6H7BrO3S and a molecular weight of 239.09 g/mol. Its IUPAC name is 4-bromocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-bromocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID163532712
Molecular FormulaC6H7BrO3S
Molecular Weight239.09 g/mol
Exact Mass237.93
IUPAC Name4-bromocyclohexa-2,4-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1C=CC(Br)=CC1
InChIInChI=1S/C6H7BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-3,6H,4H2,(H,8,9,10)
InChIKeyDUJASXPCOLTCPO-UHFFFAOYSA-N
XLogP1.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.09
LogP ≤ 51.48
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-bromocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4-bromocyclohexa-2,4-diene-1-sulfonic acid (CID 163532712) is 4-bromocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-bromocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4-bromocyclohexa-2,4-diene-1-sulfonic acid is O=S(=O)(O)C1C=CC(Br)=CC1.
What is the InChIKey of 4-bromocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is DUJASXPCOLTCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-3,6H,4H2,(H,8,9,10).
What are the key properties of 4-bromocyclohexa-2,4-diene-1-sulfonic acid?
4-bromocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 239.09 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 163532712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).