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

C26H29N3O4S — CID 3086043

IUPAC[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate
SMILESCC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)Oc2ccccc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C26H29N3O4S/c1-25(2,3)18-26(4,5)19-15-16-24(33-34(30,31)32-20-11-7-6-8-12-20)23(17-19)29-27-21-13-9-10-14-22(21)28-29/h6-17H,18H2,1-5H3
InChIKeyJJMDOLVIOGGCJZ-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.84
Rot. Bonds7

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

[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate (PubChem CID 3086043) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate
PubChem CID3086043
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate
SMILESCC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)Oc2ccccc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C26H29N3O4S/c1-25(2,3)18-26(4,5)19-15-16-24(33-34(30,31)32-20-11-7-6-8-12-20)23(17-19)29-27-21-13-9-10-14-22(21)28-29/h6-17H,18H2,1-5H3
InChIKeyJJMDOLVIOGGCJZ-UHFFFAOYSA-N
XLogP5.84
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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] phenyl sulfate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate (CID 3086043) is [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate is CC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)Oc2ccccc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate?
The InChIKey is JJMDOLVIOGGCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-25(2,3)18-26(4,5)19-15-16-24(33-34(30,31)32-20-11-7-6-8-12-20)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] phenyl sulfate?
[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate has a molecular weight of 479.60 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate is sourced from PubChem (CID 3086043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).