4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid

C13H13NO4S — CID 169439014

IUPAC4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid
SMILESCc1cc(N)cc(-c2ccc(S(=O)(=O)O)cc2)c1O
InChIInChI=1S/C13H13NO4S/c1-8-6-10(14)7-12(13(8)15)9-2-4-11(5-3-9)19(16,17)18/h2-7,15H,14H2,1H3,(H,16,17,18)
InChIKeyOBCIVSLDNBGVPJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.20
Rot. Bonds2

About 4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid

4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid (PubChem CID 169439014) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid
PubChem CID169439014
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid
SMILESCc1cc(N)cc(-c2ccc(S(=O)(=O)O)cc2)c1O
InChIInChI=1S/C13H13NO4S/c1-8-6-10(14)7-12(13(8)15)9-2-4-11(5-3-9)19(16,17)18/h2-7,15H,14H2,1H3,(H,16,17,18)
InChIKeyOBCIVSLDNBGVPJ-UHFFFAOYSA-N
XLogP2.20
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid?
The IUPAC name of 4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid (CID 169439014) is 4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid.
What is the SMILES notation for 4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid?
The canonical SMILES for 4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid is Cc1cc(N)cc(-c2ccc(S(=O)(=O)O)cc2)c1O.
What is the InChIKey of 4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid?
The InChIKey is OBCIVSLDNBGVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-8-6-10(14)7-12(13(8)15)9-2-4-11(5-3-9)19(16,17)18/h2-7,15H,14H2,1H3,(H,16,17,18).
What are the key properties of 4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid?
4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid has a molecular weight of 279.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid is sourced from PubChem (CID 169439014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).