methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate

C15H18O4S — CID 118659596

IUPACmethyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate
SMILESC#Cc1ccc(CCC(C)(C(=O)OC)S(C)(=O)=O)cc1
InChIInChI=1S/C15H18O4S/c1-5-12-6-8-13(9-7-12)10-11-15(2,14(16)19-3)20(4,17)18/h1,6-9H,10-11H2,2-4H3
InChIKeyIEZPSIRCOLSUBT-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.58
Rot. Bonds5

About methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate

methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 118659596) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate
PubChem CID118659596
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate
SMILESC#Cc1ccc(CCC(C)(C(=O)OC)S(C)(=O)=O)cc1
InChIInChI=1S/C15H18O4S/c1-5-12-6-8-13(9-7-12)10-11-15(2,14(16)19-3)20(4,17)18/h1,6-9H,10-11H2,2-4H3
InChIKeyIEZPSIRCOLSUBT-UHFFFAOYSA-N
XLogP1.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate
CID 56951132
methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
CID 130207835
N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
CID 160707792
N-hydroxy-4-(4-methoxyphenyl)-2-methyl-2-methylsulfonylbutanamide
CID 56951127
4-[4-[(4-cyanophenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 51355855
ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 159971603
ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 86668759
3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one
CID 122450310
4-[4-[(2-ethylphenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663429
N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide
CID 56951130
2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol
CID 44587276
4-[4-(2,3-dichlorophenyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684268

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate (CID 118659596) is methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate is C#Cc1ccc(CCC(C)(C(=O)OC)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is IEZPSIRCOLSUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-5-12-6-8-13(9-7-12)10-11-15(2,14(16)19-3)20(4,17)18/h1,6-9H,10-11H2,2-4H3.
What are the key properties of methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate?
methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 294.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 118659596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).