4-aminobenzenesulfonic acid;2-methylphenol

C13H15NO4S — CID 88815344

IUPAC4-aminobenzenesulfonic acid;2-methylphenol
SMILESCc1ccccc1O.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O.C6H7NO3S/c1-6-4-2-3-5-7(6)8;7-5-1-3-6(4-2-5)11(8,9)10/h2-5,8H,1H3;1-4H,7H2,(H,8,9,10)
InChIKeyLJLLIZUSRHSCJL-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.22
Rot. Bonds1

About 4-aminobenzenesulfonic acid;2-methylphenol

4-aminobenzenesulfonic acid;2-methylphenol (PubChem CID 88815344) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;2-methylphenol.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;2-methylphenol
PubChem CID88815344
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-aminobenzenesulfonic acid;2-methylphenol
SMILESCc1ccccc1O.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O.C6H7NO3S/c1-6-4-2-3-5-7(6)8;7-5-1-3-6(4-2-5)11(8,9)10/h2-5,8H,1H3;1-4H,7H2,(H,8,9,10)
InChIKeyLJLLIZUSRHSCJL-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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

4-aminobenzenesulfonic acid;aniline
CID 163532590
4-aminobenzenesulfonic acid;copper
CID 174792931
4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol
CID 174437033
4-aminobenzenesulfonic acid;hydroxy(oxo)titanium
CID 88812544
hydrazine;2-methylphenol
CID 174667823
methanamine;2-methylphenol
CID 19359053
zinc 2-methylphenol
CID 10374903
ethane;2-methylphenol
CID 54326461
benzene-1,2,3-triol;tris(4-methylbenzenesulfonic acid)
CID 173157678
4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid
CID 169439014
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;2-methylphenol?
The IUPAC name of 4-aminobenzenesulfonic acid;2-methylphenol (CID 88815344) is 4-aminobenzenesulfonic acid;2-methylphenol.
What is the SMILES notation for 4-aminobenzenesulfonic acid;2-methylphenol?
The canonical SMILES for 4-aminobenzenesulfonic acid;2-methylphenol is Cc1ccccc1O.Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-aminobenzenesulfonic acid;2-methylphenol?
The InChIKey is LJLLIZUSRHSCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H7NO3S/c1-6-4-2-3-5-7(6)8;7-5-1-3-6(4-2-5)11(8,9)10/h2-5,8H,1H3;1-4H,7H2,(H,8,9,10).
What are the key properties of 4-aminobenzenesulfonic acid;2-methylphenol?
4-aminobenzenesulfonic acid;2-methylphenol has a molecular weight of 281.33 g/mol, XLogP of 2.22, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;2-methylphenol is sourced from PubChem (CID 88815344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).