4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene

C16H17BrO3S — CID 61097388

IUPAC4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1C
InChIInChI=1S/C16H17BrO3S/c1-11-9-13(7-8-15(11)20-2)16(17)12-5-4-6-14(10-12)21(3,18)19/h4-10,16H,1-3H3
InChIKeyRVURNJWGJBWHMI-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.89
Rot. Bonds4

About 4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene

4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene (PubChem CID 61097388) has the molecular formula C16H17BrO3S and a molecular weight of 369.28 g/mol. Its IUPAC name is 4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene
PubChem CID61097388
Molecular FormulaC16H17BrO3S
Molecular Weight369.28 g/mol
Exact Mass368.01
IUPAC Name4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1C
InChIInChI=1S/C16H17BrO3S/c1-11-9-13(7-8-15(11)20-2)16(17)12-5-4-6-14(10-12)21(3,18)19/h4-10,16H,1-3H3
InChIKeyRVURNJWGJBWHMI-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

4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
CID 61085086
1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61086513
1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
CID 61098206
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene
CID 63443103
2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene
CID 114023996
1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
CID 63442839
2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 61095803
4-(1-bromo-2-methylpropyl)-1-methoxy-2-methylbenzene
CID 61097588
N-[1-(3-bromophenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 43874223
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
CID 82878606
4-[bromo-(3-methylphenyl)methyl]-2-chloro-1-methoxybenzene
CID 63439421

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene?
The IUPAC name of 4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene (CID 61097388) is 4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene.
What is the SMILES notation for 4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene?
The canonical SMILES for 4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene is COc1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1C.
What is the InChIKey of 4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene?
The InChIKey is RVURNJWGJBWHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3S/c1-11-9-13(7-8-15(11)20-2)16(17)12-5-4-6-14(10-12)21(3,18)19/h4-10,16H,1-3H3.
What are the key properties of 4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene?
4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-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 4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene is sourced from PubChem (CID 61097388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).