(4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate

C22H19N3O5S — CID 71912327

IUPAC(4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate
SMILESCn1ncnc1COc1ccc(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H19N3O5S/c1-25-22(23-16-24-25)15-28-17-11-13-21(14-12-17)31(26,27)30-20-9-7-19(8-10-20)29-18-5-3-2-4-6-18/h2-14,16H,15H2,1H3
InChIKeyGBRMNKQACTYGAI-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.95
Rot. Bonds8

About (4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate

(4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate (PubChem CID 71912327) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is (4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate.

Molecular Properties

Compound Name(4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate
PubChem CID71912327
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name(4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate
SMILESCn1ncnc1COc1ccc(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H19N3O5S/c1-25-22(23-16-24-25)15-28-17-11-13-21(14-12-17)31(26,27)30-20-9-7-19(8-10-20)29-18-5-3-2-4-6-18/h2-14,16H,15H2,1H3
InChIKeyGBRMNKQACTYGAI-UHFFFAOYSA-N
XLogP3.95
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate?
The IUPAC name of (4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate (CID 71912327) is (4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate.
What is the SMILES notation for (4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate?
The canonical SMILES for (4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate is Cn1ncnc1COc1ccc(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of (4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate?
The InChIKey is GBRMNKQACTYGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-25-22(23-16-24-25)15-28-17-11-13-21(14-12-17)31(26,27)30-20-9-7-19(8-10-20)29-18-5-3-2-4-6-18/h2-14,16H,15H2,1H3.
What are the key properties of (4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate?
(4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate has a molecular weight of 437.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate is sourced from PubChem (CID 71912327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).