1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone

C13H17ClO3S — CID 107767968

IUPAC1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone
SMILESCC(C)CCS(=O)(=O)CC(=O)c1ccccc1Cl
InChIInChI=1S/C13H17ClO3S/c1-10(2)7-8-18(16,17)9-13(15)11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3
InChIKeyBJYJMOSBBHSGBG-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.98
Rot. Bonds6

About 1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone

1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone (PubChem CID 107767968) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone
PubChem CID107767968
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone
SMILESCC(C)CCS(=O)(=O)CC(=O)c1ccccc1Cl
InChIInChI=1S/C13H17ClO3S/c1-10(2)7-8-18(16,17)9-13(15)11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3
InChIKeyBJYJMOSBBHSGBG-UHFFFAOYSA-N
XLogP2.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-(3-methylbutylsulfonyl)ethanone
CID 107767899
1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone
CID 107768059
1-(4-ethylphenyl)-2-(3-methylbutylsulfonyl)ethanone
CID 107767926
1-(2-chlorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanone
CID 64636762
1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64641436
1-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974035
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
2-chloro-N-(5-methylhexan-2-yl)benzamide
CID 78789541
N-[2-(2-chlorophenyl)-2-oxoethyl]benzenesulfonamide
CID 167626658
2-[[2-(2-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]acetamide
CID 62036439
[2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 87403648
1-(2-chlorophenyl)-2-phosphanylethanone
CID 144986578

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone?
The IUPAC name of 1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone (CID 107767968) is 1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone?
The canonical SMILES for 1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone is CC(C)CCS(=O)(=O)CC(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone?
The InChIKey is BJYJMOSBBHSGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-10(2)7-8-18(16,17)9-13(15)11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone?
1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone has a molecular weight of 288.80 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone is sourced from PubChem (CID 107767968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).