3-amino-4-ethenylbenzenesulfinic acid

C8H9NO2S — CID 56982517

IUPAC3-amino-4-ethenylbenzenesulfinic acid
SMILESC=Cc1ccc(S(=O)O)cc1N
InChIInChI=1S/C8H9NO2S/c1-2-6-3-4-7(12(10)11)5-8(6)9/h2-5H,1,9H2,(H,10,11)
InChIKeyIQYQVQLAIBGSBI-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.49
Rot. Bonds2

About 3-amino-4-ethenylbenzenesulfinic acid

3-amino-4-ethenylbenzenesulfinic acid (PubChem CID 56982517) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-amino-4-ethenylbenzenesulfinic acid.

Molecular Properties

Compound Name3-amino-4-ethenylbenzenesulfinic acid
PubChem CID56982517
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name3-amino-4-ethenylbenzenesulfinic acid
SMILESC=Cc1ccc(S(=O)O)cc1N
InChIInChI=1S/C8H9NO2S/c1-2-6-3-4-7(12(10)11)5-8(6)9/h2-5H,1,9H2,(H,10,11)
InChIKeyIQYQVQLAIBGSBI-UHFFFAOYSA-N
XLogP1.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-aminobenzene-1,3-disulfinic acid
CID 175010618
4-amino-3-fluorobenzenesulfinic acid
CID 57017127
4-amino-3-nitrobenzenesulfinic acid
CID 46911807
2-(3-amino-4-ethenylphenyl)acetic acid
CID 54099246
4-ethenyl-1-N,1-N-dimethylbenzene-1,3-diamine
CID 154137227
2-ethenyl-5-ethylaniline
CID 142605746
3-formyl-4-methoxybenzenesulfinic acid
CID 138566967
6-sulfinonaphthalene-2-sulfinate
CID 59930954
4-amino-3-ethenylbenzenesulfonic acid
CID 59131566
3,4-diamino-5-chlorobenzenesulfinic acid
CID 174601454
4-amino-3-pentylbenzenesulfinic acid
CID 174393262
sodium;2-ethenylbenzenesulfinic acid;hydride
CID 174388285

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethenylbenzenesulfinic acid?
The IUPAC name of 3-amino-4-ethenylbenzenesulfinic acid (CID 56982517) is 3-amino-4-ethenylbenzenesulfinic acid.
What is the SMILES notation for 3-amino-4-ethenylbenzenesulfinic acid?
The canonical SMILES for 3-amino-4-ethenylbenzenesulfinic acid is C=Cc1ccc(S(=O)O)cc1N.
What is the InChIKey of 3-amino-4-ethenylbenzenesulfinic acid?
The InChIKey is IQYQVQLAIBGSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-6-3-4-7(12(10)11)5-8(6)9/h2-5H,1,9H2,(H,10,11).
What are the key properties of 3-amino-4-ethenylbenzenesulfinic acid?
3-amino-4-ethenylbenzenesulfinic acid has a molecular weight of 183.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethenylbenzenesulfinic acid is sourced from PubChem (CID 56982517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).