[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate

C26H29N3O3S — CID 20528001

IUPAC[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)c2ccccc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C26H29N3O3S/c1-25(2,3)18-26(4,5)19-15-16-24(32-33(30,31)20-11-7-6-8-12-20)23(17-19)29-27-21-13-9-10-14-22(21)28-29/h6-17H,18H2,1-5H3
InChIKeyQJTXYAZHYXZFKM-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.90
Rot. Bonds6

About [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate

[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate (PubChem CID 20528001) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate
PubChem CID20528001
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)c2ccccc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C26H29N3O3S/c1-25(2,3)18-26(4,5)19-15-16-24(32-33(30,31)20-11-7-6-8-12-20)23(17-19)29-27-21-13-9-10-14-22(21)28-29/h6-17H,18H2,1-5H3
InChIKeyQJTXYAZHYXZFKM-UHFFFAOYSA-N
XLogP5.90
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.90
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-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate (CID 20528001) is [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate is CC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)c2ccccc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate?
The InChIKey is QJTXYAZHYXZFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-25(2,3)18-26(4,5)19-15-16-24(32-33(30,31)20-11-7-6-8-12-20)23(17-19)29-27-21-13-9-10-14-22(21)28-29/h6-17H,18H2,1-5H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate?
[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate has a molecular weight of 463.60 g/mol, XLogP of 5.90, 6 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-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 20528001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).