methyl 4-(2-methylsulfonylethynyl)benzoate

C11H10O4S — CID 175594903

IUPACmethyl 4-(2-methylsulfonylethynyl)benzoate
SMILESCOC(=O)c1ccc(C#CS(C)(=O)=O)cc1
InChIInChI=1S/C11H10O4S/c1-15-11(12)10-5-3-9(4-6-10)7-8-16(2,13)14/h3-6H,1-2H3
InChIKeyDNNPVTLXOIWPQI-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.83
Rot. Bonds1

About methyl 4-(2-methylsulfonylethynyl)benzoate

methyl 4-(2-methylsulfonylethynyl)benzoate (PubChem CID 175594903) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is methyl 4-(2-methylsulfonylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylsulfonylethynyl)benzoate
PubChem CID175594903
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Namemethyl 4-(2-methylsulfonylethynyl)benzoate
SMILESCOC(=O)c1ccc(C#CS(C)(=O)=O)cc1
InChIInChI=1S/C11H10O4S/c1-15-11(12)10-5-3-9(4-6-10)7-8-16(2,13)14/h3-6H,1-2H3
InChIKeyDNNPVTLXOIWPQI-UHFFFAOYSA-N
XLogP0.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.83
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 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-ethynylbenzoate
CID 640163
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-[hydroxy(methylsulfonyl)amino]benzoate
CID 102454527
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309
methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate
CID 53305373
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate
CID 122233428
methyl 4-(4-methoxy-3-methylbut-1-ynyl)benzoate
CID 171072326

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylsulfonylethynyl)benzoate?
The IUPAC name of methyl 4-(2-methylsulfonylethynyl)benzoate (CID 175594903) is methyl 4-(2-methylsulfonylethynyl)benzoate.
What is the SMILES notation for methyl 4-(2-methylsulfonylethynyl)benzoate?
The canonical SMILES for methyl 4-(2-methylsulfonylethynyl)benzoate is COC(=O)c1ccc(C#CS(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(2-methylsulfonylethynyl)benzoate?
The InChIKey is DNNPVTLXOIWPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c1-15-11(12)10-5-3-9(4-6-10)7-8-16(2,13)14/h3-6H,1-2H3.
What are the key properties of methyl 4-(2-methylsulfonylethynyl)benzoate?
methyl 4-(2-methylsulfonylethynyl)benzoate has a molecular weight of 238.26 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylsulfonylethynyl)benzoate is sourced from PubChem (CID 175594903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).