4-amino-6-ethenylbenzene-1,3-disulfonic acid

C8H9NO6S2 — CID 88635453

IUPAC4-amino-6-ethenylbenzene-1,3-disulfonic acid
SMILESC=Cc1cc(N)c(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C8H9NO6S2/c1-2-5-3-6(9)8(17(13,14)15)4-7(5)16(10,11)12/h2-4H,1,9H2,(H,10,11,12)(H,13,14,15)
InChIKeyOVRDLXIXFOKIQY-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.41
Rot. Bonds3

About 4-amino-6-ethenylbenzene-1,3-disulfonic acid

4-amino-6-ethenylbenzene-1,3-disulfonic acid (PubChem CID 88635453) has the molecular formula C8H9NO6S2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-amino-6-ethenylbenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-amino-6-ethenylbenzene-1,3-disulfonic acid
PubChem CID88635453
Molecular FormulaC8H9NO6S2
Molecular Weight279.30 g/mol
Exact Mass278.99
IUPAC Name4-amino-6-ethenylbenzene-1,3-disulfonic acid
SMILESC=Cc1cc(N)c(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C8H9NO6S2/c1-2-5-3-6(9)8(17(13,14)15)4-7(5)16(10,11)12/h2-4H,1,9H2,(H,10,11,12)(H,13,14,15)
InChIKeyOVRDLXIXFOKIQY-UHFFFAOYSA-N
XLogP0.41
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-ethenylbenzene-1,3-disulfonic acid?
The IUPAC name of 4-amino-6-ethenylbenzene-1,3-disulfonic acid (CID 88635453) is 4-amino-6-ethenylbenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-amino-6-ethenylbenzene-1,3-disulfonic acid?
The canonical SMILES for 4-amino-6-ethenylbenzene-1,3-disulfonic acid is C=Cc1cc(N)c(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-amino-6-ethenylbenzene-1,3-disulfonic acid?
The InChIKey is OVRDLXIXFOKIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S2/c1-2-5-3-6(9)8(17(13,14)15)4-7(5)16(10,11)12/h2-4H,1,9H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 4-amino-6-ethenylbenzene-1,3-disulfonic acid?
4-amino-6-ethenylbenzene-1,3-disulfonic acid has a molecular weight of 279.30 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-ethenylbenzene-1,3-disulfonic acid is sourced from PubChem (CID 88635453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).