1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one

C12H14BrClO3S — CID 114974512

IUPAC1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H14BrClO3S/c1-2-18(16,17)7-3-4-12(15)10-8-9(13)5-6-11(10)14/h5-6,8H,2-4,7H2,1H3
InChIKeyMQCURUIKEIUNRA-UHFFFAOYSA-N
MW353.67 g/mol
LogP3.50
Rot. Bonds6

About 1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one

1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one (PubChem CID 114974512) has the molecular formula C12H14BrClO3S and a molecular weight of 353.67 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one
PubChem CID114974512
Molecular FormulaC12H14BrClO3S
Molecular Weight353.67 g/mol
Exact Mass351.95
IUPAC Name1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H14BrClO3S/c1-2-18(16,17)7-3-4-12(15)10-8-9(13)5-6-11(10)14/h5-6,8H,2-4,7H2,1H3
InChIKeyMQCURUIKEIUNRA-UHFFFAOYSA-N
XLogP3.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.67
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 65098055
1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one
CID 107944317
1-(5-bromo-2-chlorophenyl)-2-chloroethanone
CID 79018243
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
CID 65092693
1-(5-bromo-2-chlorophenyl)pent-4-en-1-one
CID 114974896
1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
CID 114974508
1-(4-bromophenyl)-5-ethylsulfonylpentan-2-one
CID 65097891
1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one
CID 69436336
1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
CID 114968707
1-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443
1-(5-bromo-2-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865270

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one (CID 114974512) is 1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one?
The InChIKey is MQCURUIKEIUNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO3S/c1-2-18(16,17)7-3-4-12(15)10-8-9(13)5-6-11(10)14/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one?
1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one has a molecular weight of 353.67 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 114974512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).