1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one

C11H13BrO3S — CID 114969645

IUPAC1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one
SMILESCc1c(Br)cccc1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H13BrO3S/c1-8-9(4-3-5-10(8)12)11(13)6-7-16(2,14)15/h3-5H,6-7H2,1-2H3
InChIKeyMJWSVFUXSNVDHW-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.37
Rot. Bonds4

About 1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one

1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one (PubChem CID 114969645) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one
PubChem CID114969645
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one
SMILESCc1c(Br)cccc1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H13BrO3S/c1-8-9(4-3-5-10(8)12)11(13)6-7-16(2,14)15/h3-5H,6-7H2,1-2H3
InChIKeyMJWSVFUXSNVDHW-UHFFFAOYSA-N
XLogP2.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 116604440
1-(3-bromo-2-methylphenyl)hexan-1-one
CID 114966979
1-(3-bromo-2-methylphenyl)undecan-1-one
CID 114968918
1-(3-bromo-2-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 114973264
1-(5-amino-2-bromophenyl)-3-methylsulfonylpropan-1-one
CID 116602931
1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one
CID 79859021
1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one
CID 114983891
1-(3-bromo-2-methylphenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 114969803
1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979463
(3-bromo-2-methylphenyl)-(2,3-difluorophenyl)methanone
CID 114973529
1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one
CID 107944317
1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969589

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one (CID 114969645) is 1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one is Cc1c(Br)cccc1C(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one?
The InChIKey is MJWSVFUXSNVDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-8-9(4-3-5-10(8)12)11(13)6-7-16(2,14)15/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one?
1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one has a molecular weight of 305.19 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 114969645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).