3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one

C13H18O4S — CID 114969685

IUPAC3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one
SMILESCC(C)Oc1cccc(C(=O)CCS(C)(=O)=O)c1
InChIInChI=1S/C13H18O4S/c1-10(2)17-12-6-4-5-11(9-12)13(14)7-8-18(3,15)16/h4-6,9-10H,7-8H2,1-3H3
InChIKeyZBVFOBWNTXEELS-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.09
Rot. Bonds6

About 3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one

3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one (PubChem CID 114969685) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one
PubChem CID114969685
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one
SMILESCC(C)Oc1cccc(C(=O)CCS(C)(=O)=O)c1
InChIInChI=1S/C13H18O4S/c1-10(2)17-12-6-4-5-11(9-12)13(14)7-8-18(3,15)16/h4-6,9-10H,7-8H2,1-3H3
InChIKeyZBVFOBWNTXEELS-UHFFFAOYSA-N
XLogP2.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116552038
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 114970108
4-oxo-4-(3-propan-2-yloxyphenyl)butanenitrile
CID 61213015
4-bromo-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 146007117
2-[(2-methylpropan-2-yl)oxy]-1-(3-propan-2-yloxyphenyl)ethanone
CID 105120452
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 103147048
1-(3-propan-2-yloxyphenyl)but-3-en-1-one
CID 116659453
2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 103453162
3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one
CID 103458915
N-propan-2-yl-3-propan-2-yloxybenzamide
CID 8779048
3-piperidin-2-yl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 116563717

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one (CID 114969685) is 3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one is CC(C)Oc1cccc(C(=O)CCS(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one?
The InChIKey is ZBVFOBWNTXEELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(2)17-12-6-4-5-11(9-12)13(14)7-8-18(3,15)16/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one?
3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one has a molecular weight of 270.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one is sourced from PubChem (CID 114969685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).