4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol

C15H11BrClF3O6S2 — CID 167547681

IUPAC4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol
SMILESCS(=O)(=O)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)cc(OC(F)(F)F)c2O)c1
InChIInChI=1S/C15H11BrClF3O6S2/c1-27(22,23)11-3-8(2-10(17)6-11)7-28(24,25)13-5-9(16)4-12(14(13)21)26-15(18,19)20/h2-6,21H,7H2,1H3
InChIKeyBZRIYFZRMAHVDF-UHFFFAOYSA-N
MW523.73 g/mol
LogP4.08
Rot. Bonds5

About 4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol

4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol (PubChem CID 167547681) has the molecular formula C15H11BrClF3O6S2 and a molecular weight of 523.73 g/mol. Its IUPAC name is 4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol
PubChem CID167547681
Molecular FormulaC15H11BrClF3O6S2
Molecular Weight523.73 g/mol
Exact Mass521.88
IUPAC Name4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol
SMILESCS(=O)(=O)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)cc(OC(F)(F)F)c2O)c1
InChIInChI=1S/C15H11BrClF3O6S2/c1-27(22,23)11-3-8(2-10(17)6-11)7-28(24,25)13-5-9(16)4-12(14(13)21)26-15(18,19)20/h2-6,21H,7H2,1H3
InChIKeyBZRIYFZRMAHVDF-UHFFFAOYSA-N
XLogP4.08
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.73
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol?
The IUPAC name of 4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol (CID 167547681) is 4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol.
What is the SMILES notation for 4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol?
The canonical SMILES for 4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol is CS(=O)(=O)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)cc(OC(F)(F)F)c2O)c1.
What is the InChIKey of 4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol?
The InChIKey is BZRIYFZRMAHVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF3O6S2/c1-27(22,23)11-3-8(2-10(17)6-11)7-28(24,25)13-5-9(16)4-12(14(13)21)26-15(18,19)20/h2-6,21H,7H2,1H3.
What are the key properties of 4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol?
4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol has a molecular weight of 523.73 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol is sourced from PubChem (CID 167547681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).