1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one

C11H14O4S — CID 63198660

IUPAC1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one
SMILESCOCC(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H14O4S/c1-15-8-10(12)7-9-3-5-11(6-4-9)16(2,13)14/h3-6H,7-8H2,1-2H3
InChIKeyIDOXJCIBDMPZAY-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.85
Rot. Bonds5

About 1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one

1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one (PubChem CID 63198660) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one
PubChem CID63198660
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one
SMILESCOCC(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H14O4S/c1-15-8-10(12)7-9-3-5-11(6-4-9)16(2,13)14/h3-6H,7-8H2,1-2H3
InChIKeyIDOXJCIBDMPZAY-UHFFFAOYSA-N
XLogP0.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
N-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139632
N-[1-(4-methylsulfonylphenyl)propan-2-ylidene]hydroxylamine
CID 175084201
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271
(4-methylsulfonylphenyl)methyl carbonochloridate
CID 87610432
1-ethyl-4-methylsulfonylbenzene
CID 143759723
N-butyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771261
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one (CID 63198660) is 1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one is COCC(=O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one?
The InChIKey is IDOXJCIBDMPZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-15-8-10(12)7-9-3-5-11(6-4-9)16(2,13)14/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one?
1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one has a molecular weight of 242.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 63198660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).