4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene

C14H12BrFO5S2 — CID 133435000

IUPAC4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(F)c(Br)c2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H12BrFO5S2/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-9-3-5-12(16)11(15)7-9/h3-8H,1-2H3
InChIKeyNJQFVWVOYPLIGB-UHFFFAOYSA-N
MW423.28 g/mol
LogP3.19
Rot. Bonds4

About 4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene

4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene (PubChem CID 133435000) has the molecular formula C14H12BrFO5S2 and a molecular weight of 423.28 g/mol. Its IUPAC name is 4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene.

Molecular Properties

Compound Name4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene
PubChem CID133435000
Molecular FormulaC14H12BrFO5S2
Molecular Weight423.28 g/mol
Exact Mass421.93
IUPAC Name4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(F)c(Br)c2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H12BrFO5S2/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-9-3-5-12(16)11(15)7-9/h3-8H,1-2H3
InChIKeyNJQFVWVOYPLIGB-UHFFFAOYSA-N
XLogP3.19
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene?
The IUPAC name of 4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene (CID 133435000) is 4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene.
What is the SMILES notation for 4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene?
The canonical SMILES for 4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene is CS(=O)(=O)c1ccc(Oc2ccc(F)c(Br)c2)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene?
The InChIKey is NJQFVWVOYPLIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFO5S2/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-9-3-5-12(16)11(15)7-9/h3-8H,1-2H3.
What are the key properties of 4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene?
4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene has a molecular weight of 423.28 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene is sourced from PubChem (CID 133435000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).