methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate

C12H14O4S — CID 11831969

IUPACmethyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1ccc(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C12H14O4S/c1-8(2)10-6-5-9(12(13)16-3)7-11(10)17(4,14)15/h5-7H,1H2,2-4H3
InChIKeySQXAWLXTGUTVDR-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.91
Rot. Bonds3

About methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate

methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate (PubChem CID 11831969) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
PubChem CID11831969
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namemethyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1ccc(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C12H14O4S/c1-8(2)10-6-5-9(12(13)16-3)7-11(10)17(4,14)15/h5-7H,1H2,2-4H3
InChIKeySQXAWLXTGUTVDR-UHFFFAOYSA-N
XLogP1.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
CID 160652663
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
CID 58020795
methyl 3-cyclopropyloxy-4-prop-1-en-2-ylbenzoate
CID 167708846
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate
CID 12802659
dimethyl 2-[2-(ethylamino)ethylsulfamoyl]benzene-1,4-dicarboxylate
CID 119973483
methyl 2-fluoro-4-prop-1-en-2-ylbenzoate
CID 171572331
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate?
The IUPAC name of methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate (CID 11831969) is methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate.
What is the SMILES notation for methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate?
The canonical SMILES for methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate is C=C(C)c1ccc(C(=O)OC)cc1S(C)(=O)=O.
What is the InChIKey of methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate?
The InChIKey is SQXAWLXTGUTVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8(2)10-6-5-9(12(13)16-3)7-11(10)17(4,14)15/h5-7H,1H2,2-4H3.
What are the key properties of methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate?
methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate has a molecular weight of 254.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate is sourced from PubChem (CID 11831969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).