1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one

C16H15BrO3S — CID 167548064

IUPAC1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrO3S/c1-12-2-8-16(9-3-12)21(19,20)11-15(18)10-13-4-6-14(17)7-5-13/h2-9H,10-11H2,1H3
InChIKeyKCUFGNRSFLHGRT-UHFFFAOYSA-N
MW367.26 g/mol
LogP3.34
Rot. Bonds5

About 1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one

1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one (PubChem CID 167548064) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one
PubChem CID167548064
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Name1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrO3S/c1-12-2-8-16(9-3-12)21(19,20)11-15(18)10-13-4-6-14(17)7-5-13/h2-9H,10-11H2,1H3
InChIKeyKCUFGNRSFLHGRT-UHFFFAOYSA-N
XLogP3.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)sulfonylpropan-2-one
CID 159440456
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
1-(4-bromophenyl)sulfonyl-3-methoxypropan-2-one
CID 107508460
1-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)propan-2-one
CID 64643723
2-(4-bromophenyl)sulfonylacetate
CID 7744989
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
2-(4-bromophenyl)sulfonyl-1-(4-ethylphenyl)ethanone
CID 64643722
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
1-(4-methylphenyl)sulfonylhex-5-en-2-one
CID 71446085

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one (CID 167548064) is 1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one is Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one?
The InChIKey is KCUFGNRSFLHGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3S/c1-12-2-8-16(9-3-12)21(19,20)11-15(18)10-13-4-6-14(17)7-5-13/h2-9H,10-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one?
1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one has a molecular weight of 367.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one is sourced from PubChem (CID 167548064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).