4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid

C17H15NO9S3 — CID 23270

IUPAC4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c23)cc1
InChIInChI=1S/C17H15NO9S3/c1-10-2-4-12(5-3-10)30(25,26)27-16-9-14(29(22,23)24)7-11-6-13(28(19,20)21)8-15(18)17(11)16/h2-9H,18H2,1H3,(H,19,20,21)(H,22,23,24)
InChIKeyZIQWUYNDHGXLIN-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.99
Rot. Bonds5

About 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid

4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid (PubChem CID 23270) has the molecular formula C17H15NO9S3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid
PubChem CID23270
Molecular FormulaC17H15NO9S3
Molecular Weight473.51 g/mol
Exact Mass472.99
IUPAC Name4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c23)cc1
InChIInChI=1S/C17H15NO9S3/c1-10-2-4-12(5-3-10)30(25,26)27-16-9-14(29(22,23)24)7-11-6-13(28(19,20)21)8-15(18)17(11)16/h2-9H,18H2,1H3,(H,19,20,21)(H,22,23,24)
InChIKeyZIQWUYNDHGXLIN-UHFFFAOYSA-N
XLogP1.99
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-Amino-4-hydroxy-2-naphthalenesulfonic acid
CID 6868
2-Amino-8-hydroxynaphthalene-6-sulfonic acid
CID 7022
1-Naphthalenesulfonic acid, 4-amino-5-hydroxy-
CID 6752
C34H24N6Na4O14S4----
CID 175688152
Azo fuchsine
CID 19116
8-Amino-4-hydroxynaphthalene-2-sulphonic acid
CID 68106
H acid
CID 7009
Monosodium 8-amino-1-naphthol-3,6-disulfonate
CID 23664361
Monosodium 8-amino-1-naphthol-3,6-disulfonate monohydrate
CID 60196419
4-Hydroxy-5-((2-hydroxybenzylidene)amino)naphthalene-2,7-disulfonic acid
CID 94428
4-(Acetylamino)-5-hydroxy-2,7-naphthalenedisulfonic acid
CID 64955
Disodium 2-phenylazo-3,5-naphthalenedisulfonate
CID 135421794

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid (CID 23270) is 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid is Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c23)cc1.
What is the InChIKey of 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid?
The InChIKey is ZIQWUYNDHGXLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO9S3/c1-10-2-4-12(5-3-10)30(25,26)27-16-9-14(29(22,23)24)7-11-6-13(28(19,20)21)8-15(18)17(11)16/h2-9H,18H2,1H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid?
4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid has a molecular weight of 473.51 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 23270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).