2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol

C18H26N2O3S — CID 13107030

IUPAC2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol
SMILESCC(C)(C)c1cc(-c2cnc(S(C)(=O)=O)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H26N2O3S/c1-17(2,3)12-8-11(9-13(15(12)21)18(4,5)6)14-10-19-16(20-14)24(7,22)23/h8-10,21H,1-7H3,(H,19,20)
InChIKeyOCNOYOWRCBALCC-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.78
Rot. Bonds2

About 2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol

2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol (PubChem CID 13107030) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol
PubChem CID13107030
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol
SMILESCC(C)(C)c1cc(-c2cnc(S(C)(=O)=O)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H26N2O3S/c1-17(2,3)12-8-11(9-13(15(12)21)18(4,5)6)14-10-19-16(20-14)24(7,22)23/h8-10,21H,1-7H3,(H,19,20)
InChIKeyOCNOYOWRCBALCC-UHFFFAOYSA-N
XLogP3.78
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol (CID 13107030) is 2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol is CC(C)(C)c1cc(-c2cnc(S(C)(=O)=O)[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol?
The InChIKey is OCNOYOWRCBALCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-17(2,3)12-8-11(9-13(15(12)21)18(4,5)6)14-10-19-16(20-14)24(7,22)23/h8-10,21H,1-7H3,(H,19,20).
What are the key properties of 2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol?
2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol has a molecular weight of 350.48 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2-methylsulfonyl-1H-imidazol-5-yl)phenol is sourced from PubChem (CID 13107030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).