2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol

C32H49N3O3S — CID 15250399

IUPAC2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C32H49N3O3S/c1-8-9-10-11-12-13-14-15-16-17-20-39(37,38)25-18-19-27-28(23-25)34-35(33-27)29-22-24(31(2,3)4)21-26(30(29)36)32(5,6)7/h18-19,21-23,36H,8-17,20H2,1-7H3
InChIKeyBROKYKIKIWDXKR-UHFFFAOYSA-N
MW555.83 g/mol
LogP8.42
Rot. Bonds13

About 2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol

2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol (PubChem CID 15250399) has the molecular formula C32H49N3O3S and a molecular weight of 555.83 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol
PubChem CID15250399
Molecular FormulaC32H49N3O3S
Molecular Weight555.83 g/mol
Exact Mass555.35
IUPAC Name2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C32H49N3O3S/c1-8-9-10-11-12-13-14-15-16-17-20-39(37,38)25-18-19-27-28(23-25)34-35(33-27)29-22-24(31(2,3)4)21-26(30(29)36)32(5,6)7/h18-19,21-23,36H,8-17,20H2,1-7H3
InChIKeyBROKYKIKIWDXKR-UHFFFAOYSA-N
XLogP8.42
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.83
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol
CID 58704461
2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol
CID 137142820
2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 87691729
2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol
CID 176607492
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
2,4-ditert-butyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204967
[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate
CID 88753536
2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol
CID 140801656
octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate
CID 175154426
[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate
CID 21290131
octan-2-yl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 22610335

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol?
The IUPAC name of 2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol (CID 15250399) is 2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol?
The canonical SMILES for 2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol is CCCCCCCCCCCCS(=O)(=O)c1ccc2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1.
What is the InChIKey of 2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol?
The InChIKey is BROKYKIKIWDXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O3S/c1-8-9-10-11-12-13-14-15-16-17-20-39(37,38)25-18-19-27-28(23-25)34-35(33-27)29-22-24(31(2,3)4)21-26(30(29)36)32(5,6)7/h18-19,21-23,36H,8-17,20H2,1-7H3.
What are the key properties of 2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol?
2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol has a molecular weight of 555.83 g/mol, XLogP of 8.42, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol is sourced from PubChem (CID 15250399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).