(4-anilinophenyl) 4-methylbenzenesulfonate

C19H17NO3S — CID 2235909

IUPAC(4-anilinophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C19H17NO3S/c1-15-7-13-19(14-8-15)24(21,22)23-18-11-9-17(10-12-18)20-16-5-3-2-4-6-16/h2-14,20H,1H3
InChIKeyQTEVKKJQKFXJAP-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.51
Rot. Bonds5

About (4-anilinophenyl) 4-methylbenzenesulfonate

(4-anilinophenyl) 4-methylbenzenesulfonate (PubChem CID 2235909) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (4-anilinophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-anilinophenyl) 4-methylbenzenesulfonate
PubChem CID2235909
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(4-anilinophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C19H17NO3S/c1-15-7-13-19(14-8-15)24(21,22)23-18-11-9-17(10-12-18)20-16-5-3-2-4-6-16/h2-14,20H,1H3
InChIKeyQTEVKKJQKFXJAP-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-anilinophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-anilinophenyl) 4-methylbenzenesulfonate (CID 2235909) is (4-anilinophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-anilinophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-anilinophenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of (4-anilinophenyl) 4-methylbenzenesulfonate?
The InChIKey is QTEVKKJQKFXJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-15-7-13-19(14-8-15)24(21,22)23-18-11-9-17(10-12-18)20-16-5-3-2-4-6-16/h2-14,20H,1H3.
What are the key properties of (4-anilinophenyl) 4-methylbenzenesulfonate?
(4-anilinophenyl) 4-methylbenzenesulfonate has a molecular weight of 339.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilinophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2235909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).