1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one

C17H14O4S — CID 11659658

IUPAC1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCOc1cccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H14O4S/c1-21-15-5-3-4-14(12-15)17(18)11-8-13-6-9-16(10-7-13)22(2,19)20/h3-7,9-10,12H,1-2H3
InChIKeyVQAPSMWGGKSMKB-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.33
Rot. Bonds3

About 1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one

1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (PubChem CID 11659658) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
PubChem CID11659658
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCOc1cccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H14O4S/c1-21-15-5-3-4-14(12-15)17(18)11-8-13-6-9-16(10-7-13)22(2,19)20/h3-7,9-10,12H,1-2H3
InChIKeyVQAPSMWGGKSMKB-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-(4-methylsulfonylphenyl)benzamide
CID 4786053
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 167435432
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900
1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 121427093
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
(3-methoxyphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43159799
2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid
CID 3062444
1-[3-(2-aminoethoxy)phenyl]-3-phenylprop-2-yn-1-one
CID 25164363

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (CID 11659658) is 1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is COc1cccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The InChIKey is VQAPSMWGGKSMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-21-15-5-3-4-14(12-15)17(18)11-8-13-6-9-16(10-7-13)22(2,19)20/h3-7,9-10,12H,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one has a molecular weight of 314.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11659658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).