2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid

C12H12N2O7S2 — CID 172553417

IUPAC2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid
SMILESNc1ccc(Oc2cc(S(=O)(=O)O)c(N)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C12H12N2O7S2/c13-7-1-3-8(4-2-7)21-10-6-11(22(15,16)17)9(14)5-12(10)23(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyZSPWJPGTYFFJLO-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.14
Rot. Bonds4

About 2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid

2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid (PubChem CID 172553417) has the molecular formula C12H12N2O7S2 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid
PubChem CID172553417
Molecular FormulaC12H12N2O7S2
Molecular Weight360.37 g/mol
Exact Mass360.01
IUPAC Name2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid
SMILESNc1ccc(Oc2cc(S(=O)(=O)O)c(N)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C12H12N2O7S2/c13-7-1-3-8(4-2-7)21-10-6-11(22(15,16)17)9(14)5-12(10)23(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyZSPWJPGTYFFJLO-UHFFFAOYSA-N
XLogP1.14
TPSA170.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT
CID 126960061
5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine
CID 173258334
5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid
CID 102323834
2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802
3,6-diaminonaphthalene-2-sulfonic acid
CID 87527347
6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT
CID 126960064
5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid
CID 58782437
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
CID 67649419
3-amino-4-(4-methylphenoxy)benzenesulfonic acid
CID 141233792
4-(4-aminophenoxy)aniline
CID 161415647
2,5-diamino-4-sulfobenzoic acid
CID 22399010
4-[2-(4-aminophenoxy)phenoxy]aniline
CID 15373719

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid?
The IUPAC name of 2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid (CID 172553417) is 2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid?
The canonical SMILES for 2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid is Nc1ccc(Oc2cc(S(=O)(=O)O)c(N)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid?
The InChIKey is ZSPWJPGTYFFJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7S2/c13-7-1-3-8(4-2-7)21-10-6-11(22(15,16)17)9(14)5-12(10)23(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid?
2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid has a molecular weight of 360.37 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid is sourced from PubChem (CID 172553417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).