[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate

C19H15N3O3S — CID 3091573

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H15N3O3S/c1-14-11-12-19(25-26(23,24)15-7-3-2-4-8-15)18(13-14)22-20-16-9-5-6-10-17(16)21-22/h2-13H,1H3
InChIKeyULSYDUYWTBJCEP-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.50
Rot. Bonds4

About [2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate

[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate (PubChem CID 3091573) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
PubChem CID3091573
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H15N3O3S/c1-14-11-12-19(25-26(23,24)15-7-3-2-4-8-15)18(13-14)22-20-16-9-5-6-10-17(16)21-22/h2-13H,1H3
InChIKeyULSYDUYWTBJCEP-UHFFFAOYSA-N
XLogP3.50
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate (CID 3091573) is [2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccccc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate?
The InChIKey is ULSYDUYWTBJCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-14-11-12-19(25-26(23,24)15-7-3-2-4-8-15)18(13-14)22-20-16-9-5-6-10-17(16)21-22/h2-13H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate?
[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate has a molecular weight of 365.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate is sourced from PubChem (CID 3091573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).