methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate

C14H16O4S — CID 167941278

IUPACmethyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate
SMILESC#Cc1cccc(CS(=O)(=O)CC(C)C(=O)OC)c1
InChIInChI=1S/C14H16O4S/c1-4-12-6-5-7-13(8-12)10-19(16,17)9-11(2)14(15)18-3/h1,5-8,11H,9-10H2,2-3H3
InChIKeyCSYMOCOFWHAOQW-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.39
Rot. Bonds5

About methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate

methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate (PubChem CID 167941278) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate
PubChem CID167941278
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Namemethyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate
SMILESC#Cc1cccc(CS(=O)(=O)CC(C)C(=O)OC)c1
InChIInChI=1S/C14H16O4S/c1-4-12-6-5-7-13(8-12)10-19(16,17)9-11(2)14(15)18-3/h1,5-8,11H,9-10H2,2-3H3
InChIKeyCSYMOCOFWHAOQW-UHFFFAOYSA-N
XLogP1.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.39
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

methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
methyl 2-(3-ethynylphenoxy)butanoate
CID 87249352
3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 111469891
2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
CID 82177616
methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate
CID 112652314
(3-ethynylphenyl)methyl carbonochloridate
CID 138585754
propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
CID 82177671
methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82178719
methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate
CID 166235869
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate (CID 167941278) is methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate is C#Cc1cccc(CS(=O)(=O)CC(C)C(=O)OC)c1.
What is the InChIKey of methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate?
The InChIKey is CSYMOCOFWHAOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-4-12-6-5-7-13(8-12)10-19(16,17)9-11(2)14(15)18-3/h1,5-8,11H,9-10H2,2-3H3.
What are the key properties of methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate?
methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate has a molecular weight of 280.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate is sourced from PubChem (CID 167941278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).