(4-aminophenyl) 4-methylbenzenesulfonate

C13H13NO3S — CID 572624

IUPAC(4-aminophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C13H13NO3S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9H,14H2,1H3
InChIKeyCUDKLDVRGQPLQK-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.34
Rot. Bonds3

About (4-aminophenyl) 4-methylbenzenesulfonate

(4-aminophenyl) 4-methylbenzenesulfonate (PubChem CID 572624) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is (4-aminophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-aminophenyl) 4-methylbenzenesulfonate
PubChem CID572624
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name(4-aminophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C13H13NO3S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9H,14H2,1H3
InChIKeyCUDKLDVRGQPLQK-UHFFFAOYSA-N
XLogP2.34
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-aminophenyl) 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-aminophenyl) 4-methylbenzenesulfonate (CID 572624) is (4-aminophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-aminophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-aminophenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(N)cc2)cc1.
What is the InChIKey of (4-aminophenyl) 4-methylbenzenesulfonate?
The InChIKey is CUDKLDVRGQPLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9H,14H2,1H3.
What are the key properties of (4-aminophenyl) 4-methylbenzenesulfonate?
(4-aminophenyl) 4-methylbenzenesulfonate has a molecular weight of 263.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 572624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).