benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid

C22H23NO6S — CID 23093222

IUPACbenzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(CNc1ccc(O)cc1)OCc1ccccc1
InChIInChI=1S/C15H15NO3.C7H8O3S/c17-14-8-6-13(7-9-14)16-10-15(18)19-11-12-4-2-1-3-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16-17H,10-11H2;2-5H,1H3,(H,8,9,10)
InChIKeyKTUVAYXGMMQFST-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.79
Rot. Bonds6

About benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid

benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid (PubChem CID 23093222) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid
PubChem CID23093222
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Namebenzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(CNc1ccc(O)cc1)OCc1ccccc1
InChIInChI=1S/C15H15NO3.C7H8O3S/c17-14-8-6-13(7-9-14)16-10-15(18)19-11-12-4-2-1-3-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16-17H,10-11H2;2-5H,1H3,(H,8,9,10)
InChIKeyKTUVAYXGMMQFST-UHFFFAOYSA-N
XLogP3.79
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid (CID 23093222) is benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(CNc1ccc(O)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid?
The InChIKey is KTUVAYXGMMQFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.C7H8O3S/c17-14-8-6-13(7-9-14)16-10-15(18)19-11-12-4-2-1-3-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16-17H,10-11H2;2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid?
benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid has a molecular weight of 429.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 23093222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).