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

C17H14O5S — CID 11558987

IUPAC1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1O
InChIInChI=1S/C17H14O5S/c1-22-17-10-6-13(11-16(17)19)15(18)9-5-12-3-7-14(8-4-12)23(2,20)21/h3-4,6-8,10-11,19H,1-2H3
InChIKeyWJSBSGFLLJDNNO-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.04
Rot. Bonds3

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

1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (PubChem CID 11558987) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
PubChem CID11558987
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1O
InChIInChI=1S/C17H14O5S/c1-22-17-10-6-13(11-16(17)19)15(18)9-5-12-3-7-14(8-4-12)23(2,20)21/h3-4,6-8,10-11,19H,1-2H3
InChIKeyWJSBSGFLLJDNNO-UHFFFAOYSA-N
XLogP2.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diarylprop-2-yn-1-one, 13m
CID 11543953
1,3-Diarylprop-2-yn-1-one, 23a
CID 11645624
1,3-Diarylprop-2-yn-1-one, 13n
CID 11653094
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(phenylsulfonyl)ethanone
CID 975410
Vanillil
CID 226343
3-(3,4-Dihydroxy-phenyl)-1-(3,4-dimethoxy-phenyl)-propenone
CID 14977374
(E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 24962917
(5-(4-Hydroxy-3-methoxyphenyl)thiophen-2-yl)(3-hydroxyphenyl)methanone
CID 49840198
1,3-Bis(4-hydroxy-3-methoxyphenyl)-2-propen-1-one
CID 5468261
(E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 51136451
1,3-Diarylprop-2-yn-1-one, 13j
CID 11370434
1,3-Diarylprop-2-yn-1-one, 13l
CID 11659658

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (CID 11558987) is 1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1O.
What is the InChIKey of 1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The InChIKey is WJSBSGFLLJDNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-22-17-10-6-13(11-16(17)19)15(18)9-5-12-3-7-14(8-4-12)23(2,20)21/h3-4,6-8,10-11,19H,1-2H3.
What are the key properties of 1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one has a molecular weight of 330.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11558987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).