1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one

C13H18O4S — CID 82165274

IUPAC1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one
SMILESCOCS(=O)(=O)c1ccc(C(=O)CC(C)C)cc1
InChIInChI=1S/C13H18O4S/c1-10(2)8-13(14)11-4-6-12(7-5-11)18(15,16)9-17-3/h4-7,10H,8-9H2,1-3H3
InChIKeyLXIZUVPHHBOEKW-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.29
Rot. Bonds6

About 1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one

1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one (PubChem CID 82165274) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one
PubChem CID82165274
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one
SMILESCOCS(=O)(=O)c1ccc(C(=O)CC(C)C)cc1
InChIInChI=1S/C13H18O4S/c1-10(2)8-13(14)11-4-6-12(7-5-11)18(15,16)9-17-3/h4-7,10H,8-9H2,1-3H3
InChIKeyLXIZUVPHHBOEKW-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide
CID 82165261
1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
CID 94780157
1-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfonylphenyl]-3-methylbutan-1-one
CID 158823685
2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid
CID 82165197
methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate
CID 140620709
N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide
CID 41387558
N-[4-(3-methylbutanoyl)phenyl]propane-1-sulfonamide
CID 43339119
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
N-(2-methoxyethyl)-4-propanoylbenzenesulfonamide
CID 82164431
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
methyl 3-(methoxymethylsulfonyl)benzoate
CID 170742316
1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone
CID 98033361

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one (CID 82165274) is 1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one is COCS(=O)(=O)c1ccc(C(=O)CC(C)C)cc1.
What is the InChIKey of 1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one?
The InChIKey is LXIZUVPHHBOEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(2)8-13(14)11-4-6-12(7-5-11)18(15,16)9-17-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one?
1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one has a molecular weight of 270.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 82165274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).