2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol

C27H31N3O3S — CID 175787230

IUPAC2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C27H31N3O3S/c1-26(2,3)18-27(4,5)20-15-23(30-28-21-13-9-10-14-22(21)29-30)25(31)24(16-20)34(32,33)17-19-11-7-6-8-12-19/h6-16,31H,17-18H2,1-5H3
InChIKeyBFGPYQCGVVJMEZ-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.81
Rot. Bonds6

About 2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 175787230) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID175787230
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C27H31N3O3S/c1-26(2,3)18-27(4,5)20-15-23(30-28-21-13-9-10-14-22(21)29-30)25(31)24(16-20)34(32,33)17-19-11-7-6-8-12-19/h6-16,31H,17-18H2,1-5H3
InChIKeyBFGPYQCGVVJMEZ-UHFFFAOYSA-N
XLogP5.81
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea
CID 137167471
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-4-hydroxy-1-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 153323444
2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzo[f]benzotriazole-5,8-dione
CID 162700819
2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-indazol-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 130324226
2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6,7-bis(trifluoromethyl)benzo[f]benzotriazole-5,8-dione
CID 146666336
2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 142170163
2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 12010655
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22506032
5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one
CID 59390306
[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate
CID 118443326
2-(benzotriazol-2-yl)-6-[(3Z,5E)-4-(benzotriazol-2-yl)-3-hydroxy-6,7,7,9,9-pentamethyl-2-methylidenedeca-3,5-dienyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 145203335

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 175787230) is 2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(S(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is BFGPYQCGVVJMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-26(2,3)18-27(4,5)20-15-23(30-28-21-13-9-10-14-22(21)29-30)25(31)24(16-20)34(32,33)17-19-11-7-6-8-12-19/h6-16,31H,17-18H2,1-5H3.
What are the key properties of 2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 477.63 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 175787230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).