4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene

C14H13BrO3S — CID 141296183

IUPAC4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene
SMILESCOc1cc(CS(=O)(=O)c2ccccc2)ccc1Br
InChIInChI=1S/C14H13BrO3S/c1-18-14-9-11(7-8-13(14)15)10-19(16,17)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyKGPZAZNDQIDIHA-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.43
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene

4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene (PubChem CID 141296183) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene
PubChem CID141296183
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Name4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene
SMILESCOc1cc(CS(=O)(=O)c2ccccc2)ccc1Br
InChIInChI=1S/C14H13BrO3S/c1-18-14-9-11(7-8-13(14)15)10-19(16,17)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyKGPZAZNDQIDIHA-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

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Related Compounds

1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
2-[4-(benzenesulfonylmethyl)phenyl]ethyl-trimethoxysilane
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N-benzyl-4-bromo-N-ethyl-3-methoxybenzenesulfonamide
CID 9267358
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
4-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyphenol
CID 127244158
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
3-(benzenesulfonylmethyl)-5-methoxyaniline
CID 81155112
2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 62916683
2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde
CID 102531525
5-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyaniline
CID 43444217
[2-methoxy-5-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 65343771
2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline
CID 115558413

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene?
The IUPAC name of 4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene (CID 141296183) is 4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene?
The canonical SMILES for 4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene is COc1cc(CS(=O)(=O)c2ccccc2)ccc1Br.
What is the InChIKey of 4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene?
The InChIKey is KGPZAZNDQIDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-18-14-9-11(7-8-13(14)15)10-19(16,17)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene?
4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene 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-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene is sourced from PubChem (CID 141296183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).