5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid

C12H12N2O6S2 — CID 8337

IUPAC5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid
SMILESNc1ccc(-c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyMBJAPGAZEWPEFB-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.01
Rot. Bonds3

About 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid

5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid (PubChem CID 8337) has the molecular formula C12H12N2O6S2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid
PubChem CID8337
Molecular FormulaC12H12N2O6S2
Molecular Weight344.37 g/mol
Exact Mass344.01
IUPAC Name5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid
SMILESNc1ccc(-c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyMBJAPGAZEWPEFB-UHFFFAOYSA-N
XLogP1.01
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diaminostilbenedisulfonic acid
CID 6668
3-Amino-1,5-naphthalenedisulfonic acid
CID 8563
4,4'-Dinitro-2,2'-stilbenedisulfonic acid
CID 5282251
4,4'-Diamino-2,2'-stilbenedisulfonic acid, (E)-
CID 5284378
5-amino-N,2-dimethylbenzene-1-sulfonamide
CID 235521
5-Amino-2-methylbenzenesulfonic acid
CID 67054
4,4'-Diisothiocyanatostilbene-2,2'-disulfonic acid
CID 5281951
4-Amino-4'-nitrostilbene-2,2'-disulfonic acid
CID 5473847
4'-Amino-1,1'-biphenyl-4-sulfonamide
CID 4961927
9H-Thioxanthene-3,6-diamine, 10,10-dioxide
CID 82456
3,7-Diaminodibenzothiophene-5,5-dioxide
CID 80412
Disodium 4,4'-diisothiocyanato-2,2'-stilbenedisulfonate, (E)-
CID 5702690

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid (CID 8337) is 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid is Nc1ccc(-c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid?
The InChIKey is MBJAPGAZEWPEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid?
5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid has a molecular weight of 344.37 g/mol, XLogP of 1.01, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 8337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).