2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one

C16H22O4S — CID 64636607

IUPAC2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)S(=O)(=O)CC2CCCC2)cc1
InChIInChI=1S/C16H22O4S/c1-12(21(18,19)11-13-5-3-4-6-13)16(17)14-7-9-15(20-2)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyWRGMOQFTXVZENY-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.87
Rot. Bonds6

About 2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one

2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one (PubChem CID 64636607) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one
PubChem CID64636607
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)S(=O)(=O)CC2CCCC2)cc1
InChIInChI=1S/C16H22O4S/c1-12(21(18,19)11-13-5-3-4-6-13)16(17)14-7-9-15(20-2)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyWRGMOQFTXVZENY-UHFFFAOYSA-N
XLogP2.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269
1-(4-methoxyphenyl)-2-(oxan-2-ylmethoxy)propan-1-one
CID 43798905
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one
CID 106497062
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
2-[cyclohexylmethyl(methyl)amino]-1-(4-methoxyphenyl)ethanone
CID 61446447
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate
CID 13311957
2-[3-(2-hydroxyethyl)piperidin-1-yl]-1-(4-methoxyphenyl)propan-1-one
CID 107228031
2-cyclohexyl-1-(6-methoxynaphthalen-2-yl)ethanone
CID 63491322
2-(cyclohexylmethoxy)-1-(4-methoxyphenyl)ethanone
CID 62381534
2-[4-(hydroxymethyl)piperidin-1-yl]-1-(4-methoxyphenyl)propan-1-one
CID 62024780
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one (CID 64636607) is 2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)C(C)S(=O)(=O)CC2CCCC2)cc1.
What is the InChIKey of 2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is WRGMOQFTXVZENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12(21(18,19)11-13-5-3-4-6-13)16(17)14-7-9-15(20-2)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of 2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one?
2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 310.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 64636607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).