1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene

C14H21BrO3S — CID 64998330

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene
SMILESCCC(CC)(CBr)CS(=O)(=O)c1ccccc1OC
InChIInChI=1S/C14H21BrO3S/c1-4-14(5-2,10-15)11-19(16,17)13-9-7-6-8-12(13)18-3/h6-9H,4-5,10-11H2,1-3H3
InChIKeyAXDKNFTYUZPALU-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.67
Rot. Bonds7

About 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene

1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene (PubChem CID 64998330) has the molecular formula C14H21BrO3S and a molecular weight of 349.29 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene
PubChem CID64998330
Molecular FormulaC14H21BrO3S
Molecular Weight349.29 g/mol
Exact Mass348.04
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene
SMILESCCC(CC)(CBr)CS(=O)(=O)c1ccccc1OC
InChIInChI=1S/C14H21BrO3S/c1-4-14(5-2,10-15)11-19(16,17)13-9-7-6-8-12(13)18-3/h6-9H,4-5,10-11H2,1-3H3
InChIKeyAXDKNFTYUZPALU-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.67
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

1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene
CID 64998380
1-ethylsulfonyl-2-methoxybenzene
CID 12920561
1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene
CID 66050017
ethyl-imino-(2-methoxyphenyl)-oxo-λ6-sulfane
CID 125424647
2-(2-methoxyphenyl)sulfonylacetic acid
CID 18416868
1-[(E)-but-2-enyl]sulfonyl-2-methoxybenzene
CID 13153174
N-[2-(2-methoxyphenyl)sulfonylethyl]propan-2-amine
CID 64673696
N-[3-(2-methoxyphenyl)sulfonylpropyl]-N,2-dimethylpropan-2-amine
CID 161258286
3-(2-methoxyphenyl)sulfonylpropanoic acid
CID 61297989
2-(2-methoxyphenyl)sulfonyl-1-(4-methylphenyl)ethanone
CID 64637156
2-methoxy-N-propylbenzenesulfonamide
CID 23128752
2-methoxy-N,N-di(propan-2-yl)benzenesulfonamide
CID 143578726

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene (CID 64998330) is 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene is CCC(CC)(CBr)CS(=O)(=O)c1ccccc1OC.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene?
The InChIKey is AXDKNFTYUZPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3S/c1-4-14(5-2,10-15)11-19(16,17)13-9-7-6-8-12(13)18-3/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene?
1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene has a molecular weight of 349.29 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene is sourced from PubChem (CID 64998330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).