2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene

C15H14BrFO3S — CID 61098756

IUPAC2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene
SMILESCOc1ccc(F)cc1C(Br)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H14BrFO3S/c1-20-14-8-5-11(17)9-13(14)15(16)10-3-6-12(7-4-10)21(2,18)19/h3-9,15H,1-2H3
InChIKeyQFWOZUOAXKMLTK-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.72
Rot. Bonds4

About 2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene

2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene (PubChem CID 61098756) has the molecular formula C15H14BrFO3S and a molecular weight of 373.24 g/mol. Its IUPAC name is 2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene
PubChem CID61098756
Molecular FormulaC15H14BrFO3S
Molecular Weight373.24 g/mol
Exact Mass371.98
IUPAC Name2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene
SMILESCOc1ccc(F)cc1C(Br)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H14BrFO3S/c1-20-14-8-5-11(17)9-13(14)15(16)10-3-6-12(7-4-10)21(2,18)19/h3-9,15H,1-2H3
InChIKeyQFWOZUOAXKMLTK-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 61095803
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441261
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186895
2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441083
2-[bromo-(3-fluoro-4-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 55199736
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63441578
1-bromo-2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-fluorobenzene
CID 63435979
(2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 43197870
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 63438875
2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene
CID 103310717
(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanol
CID 61100814
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene?
The IUPAC name of 2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene (CID 61098756) is 2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene.
What is the SMILES notation for 2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene?
The canonical SMILES for 2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene is COc1ccc(F)cc1C(Br)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene?
The InChIKey is QFWOZUOAXKMLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFO3S/c1-20-14-8-5-11(17)9-13(14)15(16)10-3-6-12(7-4-10)21(2,18)19/h3-9,15H,1-2H3.
What are the key properties of 2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene?
2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene has a molecular weight of 373.24 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene is sourced from PubChem (CID 61098756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).