2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol

C21H27N3O3S — CID 176607492

IUPAC2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol
SMILESCc1cc(-n2nc3ccc(S(=O)(=O)C(C)(C)C)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H27N3O3S/c1-13-10-15(20(2,3)4)19(25)18(11-13)24-22-16-9-8-14(12-17(16)23-24)28(26,27)21(5,6)7/h8-12,25H,1-7H3
InChIKeyOTKSOVXYLCCBKI-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.30
Rot. Bonds2

About 2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol

2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol (PubChem CID 176607492) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol
PubChem CID176607492
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol
SMILESCc1cc(-n2nc3ccc(S(=O)(=O)C(C)(C)C)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H27N3O3S/c1-13-10-15(20(2,3)4)19(25)18(11-13)24-22-16-9-8-14(12-17(16)23-24)28(26,27)21(5,6)7/h8-12,25H,1-7H3
InChIKeyOTKSOVXYLCCBKI-UHFFFAOYSA-N
XLogP4.30
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 154974006
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
CID 87404105
2-tert-butyl-6-[5-(4-hydroxyanilino)benzotriazol-2-yl]-4-methylphenol
CID 164776488
2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204972
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]phenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 163427262
2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol
CID 89032326
2-(5-anilinobenzotriazol-2-yl)-6-tert-butyl-4-methylphenol
CID 155248900
N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274284
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(trideuteriomethyl)phenol
CID 139026087
2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol
CID 140801651

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol (CID 176607492) is 2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol is Cc1cc(-n2nc3ccc(S(=O)(=O)C(C)(C)C)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol?
The InChIKey is OTKSOVXYLCCBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-13-10-15(20(2,3)4)19(25)18(11-13)24-22-16-9-8-14(12-17(16)23-24)28(26,27)21(5,6)7/h8-12,25H,1-7H3.
What are the key properties of 2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol?
2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol has a molecular weight of 401.53 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol is sourced from PubChem (CID 176607492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).