4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene

C13H8BrF3O3S — CID 54472260

IUPAC4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene
SMILESCOc1ccc(S(=O)(=O)c2cc(F)c(F)c(F)c2Br)cc1
InChIInChI=1S/C13H8BrF3O3S/c1-20-7-2-4-8(5-3-7)21(18,19)10-6-9(15)12(16)13(17)11(10)14/h2-6H,1H3
InChIKeyXJDYBVYBLLIAJV-UHFFFAOYSA-N
MW381.17 g/mol
LogP3.71
Rot. Bonds3

About 4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene

4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene (PubChem CID 54472260) has the molecular formula C13H8BrF3O3S and a molecular weight of 381.17 g/mol. Its IUPAC name is 4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene.

Molecular Properties

Compound Name4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene
PubChem CID54472260
Molecular FormulaC13H8BrF3O3S
Molecular Weight381.17 g/mol
Exact Mass379.93
IUPAC Name4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene
SMILESCOc1ccc(S(=O)(=O)c2cc(F)c(F)c(F)c2Br)cc1
InChIInChI=1S/C13H8BrF3O3S/c1-20-7-2-4-8(5-3-7)21(18,19)10-6-9(15)12(16)13(17)11(10)14/h2-6H,1H3
InChIKeyXJDYBVYBLLIAJV-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene?
The IUPAC name of 4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene (CID 54472260) is 4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene.
What is the SMILES notation for 4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene?
The canonical SMILES for 4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene is COc1ccc(S(=O)(=O)c2cc(F)c(F)c(F)c2Br)cc1.
What is the InChIKey of 4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene?
The InChIKey is XJDYBVYBLLIAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3O3S/c1-20-7-2-4-8(5-3-7)21(18,19)10-6-9(15)12(16)13(17)11(10)14/h2-6H,1H3.
What are the key properties of 4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene?
4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene has a molecular weight of 381.17 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2,3-trifluoro-5-(4-methoxyphenyl)sulfonylbenzene is sourced from PubChem (CID 54472260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).