2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene

C16H17BrO3S — CID 61095803

IUPAC2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Br)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H17BrO3S/c1-11-4-9-15(20-2)14(10-11)16(17)12-5-7-13(8-6-12)21(3,18)19/h4-10,16H,1-3H3
InChIKeyYBPMLTLGTJZFFS-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.89
Rot. Bonds4

About 2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene

2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene (PubChem CID 61095803) has the molecular formula C16H17BrO3S and a molecular weight of 369.28 g/mol. Its IUPAC name is 2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene
PubChem CID61095803
Molecular FormulaC16H17BrO3S
Molecular Weight369.28 g/mol
Exact Mass368.01
IUPAC Name2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Br)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H17BrO3S/c1-11-4-9-15(20-2)14(10-11)16(17)12-5-7-13(8-6-12)21(3,18)19/h4-10,16H,1-3H3
InChIKeyYBPMLTLGTJZFFS-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.89
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]-4-fluoro-1-methoxybenzene
CID 61098756
5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63443341
1-bromo-4-[bromo-(2-methoxy-5-methylphenyl)methyl]-2-fluorobenzene
CID 63443676
4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 61097388
2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene
CID 103514543
(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanol
CID 61100814
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811
2-[bromo-(2-fluorophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63443769
2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene
CID 63443637
1-[bromo-(2-methoxy-5-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438493
2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene
CID 61098377
2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447968

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene (CID 61095803) is 2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1C(Br)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene?
The InChIKey is YBPMLTLGTJZFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3S/c1-11-4-9-15(20-2)14(10-11)16(17)12-5-7-13(8-6-12)21(3,18)19/h4-10,16H,1-3H3.
What are the key properties of 2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene?
2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene has a molecular weight of 369.28 g/mol, XLogP of 3.89, 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]-1-methoxy-4-methylbenzene is sourced from PubChem (CID 61095803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).