4-bromo-2-ethenylbenzenesulfonic acid

C8H7BrO3S — CID 21496871

IUPAC4-bromo-2-ethenylbenzenesulfonic acid
SMILESC=Cc1cc(Br)ccc1S(=O)(=O)O
InChIInChI=1S/C8H7BrO3S/c1-2-6-5-7(9)3-4-8(6)13(10,11)12/h2-5H,1H2,(H,10,11,12)
InChIKeyMPPGQOBPKOBFQQ-UHFFFAOYSA-N
MW263.11 g/mol
LogP2.34
Rot. Bonds2

About 4-bromo-2-ethenylbenzenesulfonic acid

4-bromo-2-ethenylbenzenesulfonic acid (PubChem CID 21496871) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is 4-bromo-2-ethenylbenzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-2-ethenylbenzenesulfonic acid
PubChem CID21496871
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Name4-bromo-2-ethenylbenzenesulfonic acid
SMILESC=Cc1cc(Br)ccc1S(=O)(=O)O
InChIInChI=1S/C8H7BrO3S/c1-2-6-5-7(9)3-4-8(6)13(10,11)12/h2-5H,1H2,(H,10,11,12)
InChIKeyMPPGQOBPKOBFQQ-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 52.34
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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Related Compounds

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4-bromo-2-ethenylsulfonylphenol
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2,3-dichloro-4-ethenylbenzenesulfonic acid
CID 20549537
4-amino-6-ethenylbenzene-1,3-disulfonic acid
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2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid
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4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid
CID 126699461
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethenylbenzenesulfonic acid?
The IUPAC name of 4-bromo-2-ethenylbenzenesulfonic acid (CID 21496871) is 4-bromo-2-ethenylbenzenesulfonic acid.
What is the SMILES notation for 4-bromo-2-ethenylbenzenesulfonic acid?
The canonical SMILES for 4-bromo-2-ethenylbenzenesulfonic acid is C=Cc1cc(Br)ccc1S(=O)(=O)O.
What is the InChIKey of 4-bromo-2-ethenylbenzenesulfonic acid?
The InChIKey is MPPGQOBPKOBFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c1-2-6-5-7(9)3-4-8(6)13(10,11)12/h2-5H,1H2,(H,10,11,12).
What are the key properties of 4-bromo-2-ethenylbenzenesulfonic acid?
4-bromo-2-ethenylbenzenesulfonic acid has a molecular weight of 263.11 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethenylbenzenesulfonic acid is sourced from PubChem (CID 21496871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).