1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene

C13H17BrO3S — CID 65008059

IUPAC1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(OCC2(CBr)CCC2)cc1
InChIInChI=1S/C13H17BrO3S/c1-18(15,16)12-5-3-11(4-6-12)17-10-13(9-14)7-2-8-13/h3-6H,2,7-10H2,1H3
InChIKeyMDUKTQKFORSNJJ-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.03
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene

1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene (PubChem CID 65008059) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene
PubChem CID65008059
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(OCC2(CBr)CCC2)cc1
InChIInChI=1S/C13H17BrO3S/c1-18(15,16)12-5-3-11(4-6-12)17-10-13(9-14)7-2-8-13/h3-6H,2,7-10H2,1H3
InChIKeyMDUKTQKFORSNJJ-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.03
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-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methylsulfonylbenzene
CID 65008108
1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene
CID 65002554
1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene
CID 65009324
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylbenzene
CID 65001597
1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one
CID 115494528
1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene
CID 65002392
1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
CID 65010002
1-[4-[[1-(bromomethyl)cyclopentyl]methoxy]phenyl]ethanone
CID 65001694
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylsulfanylbenzene
CID 65001091
1-[[1-(bromomethyl)cyclopropyl]methoxy]-4-ethoxybenzene
CID 65008315
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene
CID 115492529
4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene
CID 65007584

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene (CID 65008059) is 1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(OCC2(CBr)CCC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene?
The InChIKey is MDUKTQKFORSNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-18(15,16)12-5-3-11(4-6-12)17-10-13(9-14)7-2-8-13/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene?
1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene has a molecular weight of 333.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene is sourced from PubChem (CID 65008059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).