methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate

C18H14O5S — CID 11559217

IUPACmethyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H14O5S/c1-23-18(20)15-8-6-14(7-9-15)17(19)12-5-13-3-10-16(11-4-13)24(2,21)22/h3-4,6-11H,1-2H3
InChIKeyLSHKKTLXXOBXIY-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.11
Rot. Bonds3

About methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate

methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate (PubChem CID 11559217) has the molecular formula C18H14O5S and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate
PubChem CID11559217
Molecular FormulaC18H14O5S
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Namemethyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H14O5S/c1-23-18(20)15-8-6-14(7-9-15)17(19)12-5-13-3-10-16(11-4-13)24(2,21)22/h3-4,6-11H,1-2H3
InChIKeyLSHKKTLXXOBXIY-UHFFFAOYSA-N
XLogP2.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate?
The IUPAC name of methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate (CID 11559217) is methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate is COC(=O)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate?
The InChIKey is LSHKKTLXXOBXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5S/c1-23-18(20)15-8-6-14(7-9-15)17(19)12-5-13-3-10-16(11-4-13)24(2,21)22/h3-4,6-11H,1-2H3.
What are the key properties of methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate?
methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate has a molecular weight of 342.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzoate is sourced from PubChem (CID 11559217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).