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

C12H15BrO3S — CID 170744006

IUPAC2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene
SMILESCOc1ccc(S(=O)(=O)CC2CCC2)cc1Br
InChIInChI=1S/C12H15BrO3S/c1-16-12-6-5-10(7-11(12)13)17(14,15)8-9-3-2-4-9/h5-7,9H,2-4,8H2,1H3
InChIKeyNRPUYXRRYUDVEJ-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.03
Rot. Bonds4

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

2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene (PubChem CID 170744006) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene
PubChem CID170744006
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene
SMILESCOc1ccc(S(=O)(=O)CC2CCC2)cc1Br
InChIInChI=1S/C12H15BrO3S/c1-16-12-6-5-10(7-11(12)13)17(14,15)8-9-3-2-4-9/h5-7,9H,2-4,8H2,1H3
InChIKeyNRPUYXRRYUDVEJ-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene
CID 170744029
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
3-bromo-N-(cyclopentylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 47480383
2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile
CID 116853688
2-(3-bromo-4-methoxyphenyl)sulfonyl-N-methylethanamine
CID 116853368
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 119985927
3-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 102847558
N-(4-aminocyclohexyl)-3-bromo-4-methoxybenzenesulfonamide
CID 62319082
3-bromo-N-(2-hydroxycyclohexyl)-4-methoxybenzenesulfonamide
CID 62359246
3-bromo-4-methoxy-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79118101
1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine
CID 83218669
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene?
The IUPAC name of 2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene (CID 170744006) is 2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene is COc1ccc(S(=O)(=O)CC2CCC2)cc1Br.
What is the InChIKey of 2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene?
The InChIKey is NRPUYXRRYUDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-16-12-6-5-10(7-11(12)13)17(14,15)8-9-3-2-4-9/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene?
2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene has a molecular weight of 319.22 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene is sourced from PubChem (CID 170744006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).