4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene

C14H13BrO3S — CID 75487824

IUPAC4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
SMILESCS(=O)(=O)c1ccc(Br)cc1OCc1ccccc1
InChIInChI=1S/C14H13BrO3S/c1-19(16,17)14-8-7-12(15)9-13(14)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyXTHIKUVYHZZNAJ-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.43
Rot. Bonds4

About 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene

4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene (PubChem CID 75487824) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene.

Molecular Properties

Compound Name4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
PubChem CID75487824
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Name4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
SMILESCS(=O)(=O)c1ccc(Br)cc1OCc1ccccc1
InChIInChI=1S/C14H13BrO3S/c1-19(16,17)14-8-7-12(15)9-13(14)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyXTHIKUVYHZZNAJ-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-tert-butyl-2-phenylmethoxybenzene
CID 90310776
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
CID 170459918
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
5-bromo-3-phenylmethoxybenzene-1,2-diol
CID 86049780
2,3-dimethyl-4-phenylmethoxybenzenesulfonamide
CID 43342343
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate
CID 57018899
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
1-(4-bromo-2-phenylmethoxyphenyl)-N-ethylethanamine
CID 82976068
2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline
CID 82828789

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene?
The IUPAC name of 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene (CID 75487824) is 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene.
What is the SMILES notation for 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene?
The canonical SMILES for 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene is CS(=O)(=O)c1ccc(Br)cc1OCc1ccccc1.
What is the InChIKey of 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene?
The InChIKey is XTHIKUVYHZZNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-19(16,17)14-8-7-12(15)9-13(14)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene?
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene has a molecular weight of 341.23 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene is sourced from PubChem (CID 75487824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).