1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one

C12H15ClO3S — CID 63192015

IUPAC1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
SMILESCS(=O)(=O)CCCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO3S/c1-17(15,16)7-3-6-12(14)9-10-4-2-5-11(13)8-10/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyZSMBXVMRSBDOET-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.28
Rot. Bonds6

About 1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one

1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one (PubChem CID 63192015) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
PubChem CID63192015
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
SMILESCS(=O)(=O)CCCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO3S/c1-17(15,16)7-3-6-12(14)9-10-4-2-5-11(13)8-10/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyZSMBXVMRSBDOET-UHFFFAOYSA-N
XLogP2.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976
1-(3-aminophenyl)-4-methylsulfonylbutan-2-one
CID 116577269
3-(3-chlorophenyl)-2-oxopropane-1-sulfonyl fluoride
CID 115046737
1-(3-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565791
1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 63192120
1-(3-chlorophenyl)hex-5-yn-2-one
CID 63656882
1-(3-chlorophenyl)propan-2-one
CID 2734097
1-(4-methoxyphenyl)-5-methylsulfonylpentan-2-one
CID 63192392
5-methylsulfonyl-1-naphthalen-1-ylpentan-2-one
CID 105084239
6-(3-chlorophenyl)hexan-3-one
CID 64520537
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 114965023

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one?
The IUPAC name of 1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one (CID 63192015) is 1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one is CS(=O)(=O)CCCC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one?
The InChIKey is ZSMBXVMRSBDOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-17(15,16)7-3-6-12(14)9-10-4-2-5-11(13)8-10/h2,4-5,8H,3,6-7,9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one?
1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one has a molecular weight of 274.77 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one is sourced from PubChem (CID 63192015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).