5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol

C13H8BrF3O4S — CID 54392833

IUPAC5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol
SMILESCOc1ccc(S(=O)(=O)c2cc(F)c(F)c(F)c2Br)cc1O
InChIInChI=1S/C13H8BrF3O4S/c1-21-9-3-2-6(4-8(9)18)22(19,20)10-5-7(15)12(16)13(17)11(10)14/h2-5,18H,1H3
InChIKeyVHWMKQNBBCGRCB-UHFFFAOYSA-N
MW397.17 g/mol
LogP3.41
Rot. Bonds3

About 5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol

5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol (PubChem CID 54392833) has the molecular formula C13H8BrF3O4S and a molecular weight of 397.17 g/mol. Its IUPAC name is 5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol.

Molecular Properties

Compound Name5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol
PubChem CID54392833
Molecular FormulaC13H8BrF3O4S
Molecular Weight397.17 g/mol
Exact Mass395.93
IUPAC Name5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol
SMILESCOc1ccc(S(=O)(=O)c2cc(F)c(F)c(F)c2Br)cc1O
InChIInChI=1S/C13H8BrF3O4S/c1-21-9-3-2-6(4-8(9)18)22(19,20)10-5-7(15)12(16)13(17)11(10)14/h2-5,18H,1H3
InChIKeyVHWMKQNBBCGRCB-UHFFFAOYSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol?
The IUPAC name of 5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol (CID 54392833) is 5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol.
What is the SMILES notation for 5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol?
The canonical SMILES for 5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol is COc1ccc(S(=O)(=O)c2cc(F)c(F)c(F)c2Br)cc1O.
What is the InChIKey of 5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol?
The InChIKey is VHWMKQNBBCGRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3O4S/c1-21-9-3-2-6(4-8(9)18)22(19,20)10-5-7(15)12(16)13(17)11(10)14/h2-5,18H,1H3.
What are the key properties of 5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol?
5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol has a molecular weight of 397.17 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol is sourced from PubChem (CID 54392833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).