2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol

C26H29N3O3S — CID 11202088

IUPAC2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H29N3O3S/c1-25(2,3)17-14-20(26(4,5)6)24(30)23(15-17)29-27-21-13-12-19(16-22(21)28-29)33(31,32)18-10-8-7-9-11-18/h7-16,30H,1-6H3
InChIKeyMUSZAXSTSOKYKG-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.55
Rot. Bonds3

About 2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol

2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol (PubChem CID 11202088) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol
PubChem CID11202088
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H29N3O3S/c1-25(2,3)17-14-20(26(4,5)6)24(30)23(15-17)29-27-21-13-12-19(16-22(21)28-29)33(31,32)18-10-8-7-9-11-18/h7-16,30H,1-6H3
InChIKeyMUSZAXSTSOKYKG-UHFFFAOYSA-N
XLogP5.55
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol (CID 11202088) is 2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol?
The InChIKey is MUSZAXSTSOKYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-25(2,3)17-14-20(26(4,5)6)24(30)23(15-17)29-27-21-13-12-19(16-22(21)28-29)33(31,32)18-10-8-7-9-11-18/h7-16,30H,1-6H3.
What are the key properties of 2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol?
2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol has a molecular weight of 463.60 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)benzotriazol-2-yl]-4,6-ditert-butylphenol is sourced from PubChem (CID 11202088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).