1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one

C19H18Br2F2O5S2 — CID 174317957

IUPAC1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one
SMILESCS(=O)(=O)c1cc(C(CBr)C(=O)C(CBr)c2ccc(F)c(S(C)(=O)=O)c2)ccc1F
InChIInChI=1S/C19H18Br2F2O5S2/c1-29(25,26)17-7-11(3-5-15(17)22)13(9-20)19(24)14(10-21)12-4-6-16(23)18(8-12)30(2,27)28/h3-8,13-14H,9-10H2,1-2H3
InChIKeyAXIZLIRSEYHFAU-UHFFFAOYSA-N
MW588.29 g/mol
LogP4.00
Rot. Bonds8

About 1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one

1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one (PubChem CID 174317957) has the molecular formula C19H18Br2F2O5S2 and a molecular weight of 588.29 g/mol. Its IUPAC name is 1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one
PubChem CID174317957
Molecular FormulaC19H18Br2F2O5S2
Molecular Weight588.29 g/mol
Exact Mass585.89
IUPAC Name1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one
SMILESCS(=O)(=O)c1cc(C(CBr)C(=O)C(CBr)c2ccc(F)c(S(C)(=O)=O)c2)ccc1F
InChIInChI=1S/C19H18Br2F2O5S2/c1-29(25,26)17-7-11(3-5-15(17)22)13(9-20)19(24)14(10-21)12-4-6-16(23)18(8-12)30(2,27)28/h3-8,13-14H,9-10H2,1-2H3
InChIKeyAXIZLIRSEYHFAU-UHFFFAOYSA-N
XLogP4.00
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.29
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one?
The IUPAC name of 1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one (CID 174317957) is 1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one.
What is the SMILES notation for 1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one?
The canonical SMILES for 1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one is CS(=O)(=O)c1cc(C(CBr)C(=O)C(CBr)c2ccc(F)c(S(C)(=O)=O)c2)ccc1F.
What is the InChIKey of 1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one?
The InChIKey is AXIZLIRSEYHFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2F2O5S2/c1-29(25,26)17-7-11(3-5-15(17)22)13(9-20)19(24)14(10-21)12-4-6-16(23)18(8-12)30(2,27)28/h3-8,13-14H,9-10H2,1-2H3.
What are the key properties of 1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one?
1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one has a molecular weight of 588.29 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2,4-bis(4-fluoro-3-methylsulfonylphenyl)pentan-3-one is sourced from PubChem (CID 174317957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).