1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one

C10H10Cl2O3S — CID 114969573

IUPAC1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H10Cl2O3S/c1-16(14,15)5-4-10(13)8-6-7(11)2-3-9(8)12/h2-3,6H,4-5H2,1H3
InChIKeyLLLSAZLQGCDDSV-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.61
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one

1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one (PubChem CID 114969573) has the molecular formula C10H10Cl2O3S and a molecular weight of 281.16 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one
PubChem CID114969573
Molecular FormulaC10H10Cl2O3S
Molecular Weight281.16 g/mol
Exact Mass279.97
IUPAC Name1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H10Cl2O3S/c1-16(14,15)5-4-10(13)8-6-7(11)2-3-9(8)12/h2-3,6H,4-5H2,1H3
InChIKeyLLLSAZLQGCDDSV-UHFFFAOYSA-N
XLogP2.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969589
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 127255589
1-(3-chloro-4-pyridinyl)-3-methylsulfonylpropan-1-one
CID 114983965
1-(2,5-dichlorophenyl)hex-4-yn-1-one
CID 115801520
4-amino-1-(2,5-dichlorophenyl)pentan-1-one
CID 116571674
1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
7-amino-1-(2,5-dichlorophenyl)heptan-1-one
CID 116551494
1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024686
1-(2,5-dichlorophenyl)-2-methylsulfinylethanone
CID 64639765
1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90363445
2-methylsulfonylethyl 2-amino-5-chlorobenzoate
CID 61321513

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one (CID 114969573) is 1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one?
The InChIKey is LLLSAZLQGCDDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3S/c1-16(14,15)5-4-10(13)8-6-7(11)2-3-9(8)12/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one?
1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one has a molecular weight of 281.16 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 114969573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).