4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid

C23H26N4O13S4 — CID 143063599

IUPAC4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid
SMILESCc1c(S(=O)(=O)O)c(N)c(O)c2ccc(S(=O)(=O)O)cc12.Nc1ccc(N)c(S(=O)(=O)O)c1.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H11NO7S2.C6H8N2O3S.C6H7NO3S/c1-5-8-4-6(20(14,15)16)2-3-7(8)10(13)9(12)11(5)21(17,18)19;7-4-1-2-5(8)6(3-4)12(9,10)11;7-5-1-3-6(4-2-5)11(8,9)10/h2-4,13H,12H2,1H3,(H,14,15,16)(H,17,18,19);1-3H,7-8H2,(H,9,10,11);1-4H,7H2,(H,8,9,10)
InChIKeyKENVKKMFLGRFHG-UHFFFAOYSA-N
MW694.74 g/mol
LogP1.54
Rot. Bonds4

About 4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid

4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid (PubChem CID 143063599) has the molecular formula C23H26N4O13S4 and a molecular weight of 694.74 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid
PubChem CID143063599
Molecular FormulaC23H26N4O13S4
Molecular Weight694.74 g/mol
Exact Mass694.04
IUPAC Name4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid
SMILESCc1c(S(=O)(=O)O)c(N)c(O)c2ccc(S(=O)(=O)O)cc12.Nc1ccc(N)c(S(=O)(=O)O)c1.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H11NO7S2.C6H8N2O3S.C6H7NO3S/c1-5-8-4-6(20(14,15)16)2-3-7(8)10(13)9(12)11(5)21(17,18)19;7-4-1-2-5(8)6(3-4)12(9,10)11;7-5-1-3-6(4-2-5)11(8,9)10/h2-4,13H,12H2,1H3,(H,14,15,16)(H,17,18,19);1-3H,7-8H2,(H,9,10,11);1-4H,7H2,(H,8,9,10)
InChIKeyKENVKKMFLGRFHG-UHFFFAOYSA-N
XLogP1.54
TPSA341.79 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.74
LogP ≤ 51.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione
CID 145275957
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
3,4-diaminonaphthalene-1,7-disulfonic acid
CID 174341204
2-amino-5-nitrobenzenesulfonic acid;2-amino-5-sulfobenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143820934
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline
CID 142009083
1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
3-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 20736921
2-amino-3-hydroxynaphthalene-1,7-disulfonic acid
CID 57310744
4-aminobenzenesulfonic acid;copper
CID 174792931

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid?
The IUPAC name of 4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid (CID 143063599) is 4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid.
What is the SMILES notation for 4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid?
The canonical SMILES for 4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid is Cc1c(S(=O)(=O)O)c(N)c(O)c2ccc(S(=O)(=O)O)cc12.Nc1ccc(N)c(S(=O)(=O)O)c1.Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid?
The InChIKey is KENVKKMFLGRFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO7S2.C6H8N2O3S.C6H7NO3S/c1-5-8-4-6(20(14,15)16)2-3-7(8)10(13)9(12)11(5)21(17,18)19;7-4-1-2-5(8)6(3-4)12(9,10)11;7-5-1-3-6(4-2-5)11(8,9)10/h2-4,13H,12H2,1H3,(H,14,15,16)(H,17,18,19);1-3H,7-8H2,(H,9,10,11);1-4H,7H2,(H,8,9,10).
What are the key properties of 4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid?
4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid has a molecular weight of 694.74 g/mol, XLogP of 1.54, 4 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid is sourced from PubChem (CID 143063599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).