5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid

C14H16N2O6S2 — CID 20544656

IUPAC5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid
SMILESCc1c(N)cc(S(=O)(=O)O)c(-c2ccc(N)cc2S(=O)(=O)O)c1C
InChIInChI=1S/C14H16N2O6S2/c1-7-8(2)14(13(6-11(7)16)24(20,21)22)10-4-3-9(15)5-12(10)23(17,18)19/h3-6H,15-16H2,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKeyKKVAZFXXLBVIRH-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.63
Rot. Bonds3

About 5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid

5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid (PubChem CID 20544656) has the molecular formula C14H16N2O6S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid
PubChem CID20544656
Molecular FormulaC14H16N2O6S2
Molecular Weight372.42 g/mol
Exact Mass372.04
IUPAC Name5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid
SMILESCc1c(N)cc(S(=O)(=O)O)c(-c2ccc(N)cc2S(=O)(=O)O)c1C
InChIInChI=1S/C14H16N2O6S2/c1-7-8(2)14(13(6-11(7)16)24(20,21)22)10-4-3-9(15)5-12(10)23(17,18)19/h3-6H,15-16H2,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKeyKKVAZFXXLBVIRH-UHFFFAOYSA-N
XLogP1.63
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.63
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

2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
CID 154220394
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
CID 175222790
CID 175222790
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
2-(4-amino-2-hydroxyphenyl)benzenesulfonic acid
CID 139847780
4-amino-2-sulfanylbenzenesulfonic acid
CID 23287472
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765
4-amino-3-methylbenzene-1,2-disulfonic acid
CID 57282558
3,6-diaminonaphthalene-2-sulfonic acid
CID 87527347
5-amino-2-(2-methylanilino)benzenesulfonic acid
CID 53423153
4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid
CID 143063599

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid?
The IUPAC name of 5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid (CID 20544656) is 5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid.
What is the SMILES notation for 5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid?
The canonical SMILES for 5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid is Cc1c(N)cc(S(=O)(=O)O)c(-c2ccc(N)cc2S(=O)(=O)O)c1C.
What is the InChIKey of 5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid?
The InChIKey is KKVAZFXXLBVIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S2/c1-7-8(2)14(13(6-11(7)16)24(20,21)22)10-4-3-9(15)5-12(10)23(17,18)19/h3-6H,15-16H2,1-2H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid?
5-amino-2-(4-amino-2-sulfophenyl)-3,4-dimethylbenzenesulfonic acid has a molecular weight of 372.42 g/mol, XLogP of 1.63, 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)-3,4-dimethylbenzenesulfonic acid is sourced from PubChem (CID 20544656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).