2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol

C15H11BrClF3O6S2 — CID 167536479

IUPAC2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol
SMILESCS(=O)(=O)c1cc(C(F)(F)F)cc(CS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIInChI=1S/C15H11BrClF3O6S2/c1-27(23,24)11-3-8(15(18,19)20)2-7(13(11)21)6-28(25,26)12-5-9(16)4-10(17)14(12)22/h2-5,21-22H,6H2,1H3
InChIKeyAPWYXGDXMPXCGZ-UHFFFAOYSA-N
MW523.73 g/mol
LogP3.91
Rot. Bonds4

About 2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol

2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol (PubChem CID 167536479) has the molecular formula C15H11BrClF3O6S2 and a molecular weight of 523.73 g/mol. Its IUPAC name is 2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol
PubChem CID167536479
Molecular FormulaC15H11BrClF3O6S2
Molecular Weight523.73 g/mol
Exact Mass521.88
IUPAC Name2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol
SMILESCS(=O)(=O)c1cc(C(F)(F)F)cc(CS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIInChI=1S/C15H11BrClF3O6S2/c1-27(23,24)11-3-8(15(18,19)20)2-7(13(11)21)6-28(25,26)12-5-9(16)4-10(17)14(12)22/h2-5,21-22H,6H2,1H3
InChIKeyAPWYXGDXMPXCGZ-UHFFFAOYSA-N
XLogP3.91
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.73
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol?
The IUPAC name of 2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol (CID 167536479) is 2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol is CS(=O)(=O)c1cc(C(F)(F)F)cc(CS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O.
What is the InChIKey of 2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol?
The InChIKey is APWYXGDXMPXCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF3O6S2/c1-27(23,24)11-3-8(15(18,19)20)2-7(13(11)21)6-28(25,26)12-5-9(16)4-10(17)14(12)22/h2-5,21-22H,6H2,1H3.
What are the key properties of 2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol?
2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol has a molecular weight of 523.73 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-6-methylsulfonyl-4-(trifluoromethyl)phenol is sourced from PubChem (CID 167536479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).