2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid

C16H16N2O15S5 — CID 88708500

IUPAC2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
SMILESNc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C10H9NO9S3.C6H7NO6S2/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20;7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);1-3H,7H2,(H,8,9,10)(H,11,12,13)
InChIKeyYSDZMAUFUDYRRO-UHFFFAOYSA-N
MW636.64 g/mol
LogP-0.08
Rot. Bonds5

About 2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid

2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid (PubChem CID 88708500) has the molecular formula C16H16N2O15S5 and a molecular weight of 636.64 g/mol. Its IUPAC name is 2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
PubChem CID88708500
Molecular FormulaC16H16N2O15S5
Molecular Weight636.64 g/mol
Exact Mass635.92
IUPAC Name2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
SMILESNc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C10H9NO9S3.C6H7NO6S2/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20;7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);1-3H,7H2,(H,8,9,10)(H,11,12,13)
InChIKeyYSDZMAUFUDYRRO-UHFFFAOYSA-N
XLogP-0.08
TPSA323.89 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.64
LogP ≤ 5-0.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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

7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909
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
7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline
CID 159292475
3,4-diaminonaphthalene-1,7-disulfonic acid
CID 174341204
2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
CID 173300680
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
sodium;7-amino-5-sulfonaphthalene-1-sulfonate;hydride;hydron
CID 173209773
3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143119563
3-amino-5-sulfonaphthalene-1-sulfonate
CID 5143627

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid (CID 88708500) is 2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid is Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid?
The InChIKey is YSDZMAUFUDYRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO9S3.C6H7NO6S2/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20;7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);1-3H,7H2,(H,8,9,10)(H,11,12,13).
What are the key properties of 2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid?
2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid has a molecular weight of 636.64 g/mol, XLogP of -0.08, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 88708500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).