4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol

C10H10BrF3O3S — CID 88937686

IUPAC4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol
SMILESCc1c(C)c(Br)c(S(=O)(=O)C(F)(F)F)c(C)c1O
InChIInChI=1S/C10H10BrF3O3S/c1-4-5(2)8(15)6(3)9(7(4)11)18(16,17)10(12,13)14/h15H,1-3H3
InChIKeyLUDPTXACPZWKSN-UHFFFAOYSA-N
MW347.15 g/mol
LogP3.37
Rot. Bonds1

About 4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol

4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol (PubChem CID 88937686) has the molecular formula C10H10BrF3O3S and a molecular weight of 347.15 g/mol. Its IUPAC name is 4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol.

Molecular Properties

Compound Name4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol
PubChem CID88937686
Molecular FormulaC10H10BrF3O3S
Molecular Weight347.15 g/mol
Exact Mass345.95
IUPAC Name4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol
SMILESCc1c(C)c(Br)c(S(=O)(=O)C(F)(F)F)c(C)c1O
InChIInChI=1S/C10H10BrF3O3S/c1-4-5(2)8(15)6(3)9(7(4)11)18(16,17)10(12,13)14/h15H,1-3H3
InChIKeyLUDPTXACPZWKSN-UHFFFAOYSA-N
XLogP3.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline
CID 172876527
2,6-dibromo-4-(trifluoromethylsulfonyl)phenol
CID 75406359
4-(3-hydroxy-2,4,6-trimethylphenyl)sulfonyl-2,3,5,6-tetramethylphenol
CID 101302306
2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol
CID 20665113
trifluoromethylsulfonylazanide
CID 18339154
4,5,6-tribromo-2-methylbenzene-1,3-diol
CID 21041923
4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene
CID 150399330
2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid
CID 117109051
1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione
CID 5182448
3-hydroxy-4-methyl-5-(trifluoromethylsulfonyl)pyridine-2-carboxamide
CID 175909596
4-(4-hydroxy-2,3,5-trimethylphenyl)sulfonyl-2,3,5,6-tetramethylphenol
CID 101302303
1,3,4,5,6,7,8,9,10-nonamethylanthracen-2-ol
CID 129267856

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol?
The IUPAC name of 4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol (CID 88937686) is 4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol.
What is the SMILES notation for 4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol?
The canonical SMILES for 4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol is Cc1c(C)c(Br)c(S(=O)(=O)C(F)(F)F)c(C)c1O.
What is the InChIKey of 4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol?
The InChIKey is LUDPTXACPZWKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O3S/c1-4-5(2)8(15)6(3)9(7(4)11)18(16,17)10(12,13)14/h15H,1-3H3.
What are the key properties of 4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol?
4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol has a molecular weight of 347.15 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3,6-trimethyl-5-(trifluoromethylsulfonyl)phenol is sourced from PubChem (CID 88937686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).