4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid

C13H15NO4S — CID 22942497

IUPAC4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid
SMILESCc1cc2cc(S(=O)(=O)O)c(C)c(N)c2c(O)c1C
InChIInChI=1S/C13H15NO4S/c1-6-4-9-5-10(19(16,17)18)8(3)12(14)11(9)13(15)7(6)2/h4-5,15H,14H2,1-3H3,(H,16,17,18)
InChIKeyRQUALKDYYVRJMO-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.30
Rot. Bonds1

About 4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid

4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid (PubChem CID 22942497) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid
PubChem CID22942497
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid
SMILESCc1cc2cc(S(=O)(=O)O)c(C)c(N)c2c(O)c1C
InChIInChI=1S/C13H15NO4S/c1-6-4-9-5-10(19(16,17)18)8(3)12(14)11(9)13(15)7(6)2/h4-5,15H,14H2,1-3H3,(H,16,17,18)
InChIKeyRQUALKDYYVRJMO-UHFFFAOYSA-N
XLogP2.30
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-amino-4-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-2,7-disulfonic acid
CID 135985597
3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 71374363
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
3,4,5-trimethylnaphthalene-2,7-disulfonic acid
CID 123315642
5-amino-3-diazenyl-4-hydroxy-7-methyl-6-(methyldiazenyl)naphthalene-2-sulfonic acid
CID 135987201
4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135723137
5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
CID 163816921
3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 3791964
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924
5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 135714491
5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 141021673
4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid
CID 163759668

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid (CID 22942497) is 4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid is Cc1cc2cc(S(=O)(=O)O)c(C)c(N)c2c(O)c1C.
What is the InChIKey of 4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid?
The InChIKey is RQUALKDYYVRJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-6-4-9-5-10(19(16,17)18)8(3)12(14)11(9)13(15)7(6)2/h4-5,15H,14H2,1-3H3,(H,16,17,18).
What are the key properties of 4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid?
4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid has a molecular weight of 281.33 g/mol, XLogP of 2.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 22942497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).