2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene

C11H13BrO3S — CID 170744029

IUPAC2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene
SMILESCOc1ccc(S(=O)(=O)C2CCC2)cc1Br
InChIInChI=1S/C11H13BrO3S/c1-15-11-6-5-9(7-10(11)12)16(13,14)8-3-2-4-8/h5-8H,2-4H2,1H3
InChIKeySHCKWJVWYLDSRK-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.78
Rot. Bonds3

About 2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene

2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene (PubChem CID 170744029) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene
PubChem CID170744029
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene
SMILESCOc1ccc(S(=O)(=O)C2CCC2)cc1Br
InChIInChI=1S/C11H13BrO3S/c1-15-11-6-5-9(7-10(11)12)16(13,14)8-3-2-4-8/h5-8H,2-4H2,1H3
InChIKeySHCKWJVWYLDSRK-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene
CID 170744006
3-bromo-N-(2-hydroxycyclohexyl)-4-methoxybenzenesulfonamide
CID 62359246
3-bromo-4-methoxy-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79118101
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 119985927
3-bromo-N-(cyclopentylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 47480383
3-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 102847558
N-(4-aminocyclohexyl)-3-bromo-4-methoxybenzenesulfonamide
CID 62319082
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64747948
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene?
The IUPAC name of 2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene (CID 170744029) is 2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene is COc1ccc(S(=O)(=O)C2CCC2)cc1Br.
What is the InChIKey of 2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene?
The InChIKey is SHCKWJVWYLDSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-15-11-6-5-9(7-10(11)12)16(13,14)8-3-2-4-8/h5-8H,2-4H2,1H3.
What are the key properties of 2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene?
2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene has a molecular weight of 305.19 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene is sourced from PubChem (CID 170744029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).