1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one

C12H15BrO4S — CID 114965163

IUPAC1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
SMILESCOc1ccc(C(=O)CCCS(C)(=O)=O)cc1Br
InChIInChI=1S/C12H15BrO4S/c1-17-12-6-5-9(8-10(12)13)11(14)4-3-7-18(2,15)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRMSJBWHOGZCBPK-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.47
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one

1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one (PubChem CID 114965163) has the molecular formula C12H15BrO4S and a molecular weight of 335.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
PubChem CID114965163
Molecular FormulaC12H15BrO4S
Molecular Weight335.22 g/mol
Exact Mass333.99
IUPAC Name1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
SMILESCOc1ccc(C(=O)CCCS(C)(=O)=O)cc1Br
InChIInChI=1S/C12H15BrO4S/c1-17-12-6-5-9(8-10(12)13)11(14)4-3-7-18(2,15)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRMSJBWHOGZCBPK-UHFFFAOYSA-N
XLogP2.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one
CID 114965038
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide
CID 94311085
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 62916683
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone
CID 64642162
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile
CID 82124504

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one (CID 114965163) is 1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one is COc1ccc(C(=O)CCCS(C)(=O)=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one?
The InChIKey is RMSJBWHOGZCBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4S/c1-17-12-6-5-9(8-10(12)13)11(14)4-3-7-18(2,15)16/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one?
1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one has a molecular weight of 335.22 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 114965163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).