1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one

C15H20O4S — CID 106497062

IUPAC1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)S(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C15H20O4S/c1-11-5-7-13(8-6-11)15(16)12(2)20(17,18)10-14-4-3-9-19-14/h5-8,12,14H,3-4,9-10H2,1-2H3
InChIKeyLVNAYVCVTXUDBC-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.16
Rot. Bonds5

About 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one

1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one (PubChem CID 106497062) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one
PubChem CID106497062
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)S(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C15H20O4S/c1-11-5-7-13(8-6-11)15(16)12(2)20(17,18)10-14-4-3-9-19-14/h5-8,12,14H,3-4,9-10H2,1-2H3
InChIKeyLVNAYVCVTXUDBC-UHFFFAOYSA-N
XLogP2.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714
4-(oxolan-2-ylmethylsulfonyl)pentan-2-one
CID 106497123
2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid
CID 106493648
2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 106497039
2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one
CID 64636607
N-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60638599
(2R)-2-(4-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 837819
N-(2-hydroxy-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247039
1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 30842118
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051
4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106513579
2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889959

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one (CID 106497062) is 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one is Cc1ccc(C(=O)C(C)S(=O)(=O)CC2CCCO2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one?
The InChIKey is LVNAYVCVTXUDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-11-5-7-13(8-6-11)15(16)12(2)20(17,18)10-14-4-3-9-19-14/h5-8,12,14H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one?
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one has a molecular weight of 296.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one is sourced from PubChem (CID 106497062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).