methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate

C14H14O5S — CID 10589875

IUPACmethyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2ccco2)cc1C
InChIInChI=1S/C14H14O5S/c1-9-7-11(12-5-4-6-19-12)13(20(3,16)17)8-10(9)14(15)18-2/h4-8H,1-3H3
InChIKeyHSRRHVRTEVGOIM-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.45
Rot. Bonds3

About methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate

methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate (PubChem CID 10589875) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate
PubChem CID10589875
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Namemethyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2ccco2)cc1C
InChIInChI=1S/C14H14O5S/c1-9-7-11(12-5-4-6-19-12)13(20(3,16)17)8-10(9)14(15)18-2/h4-8H,1-3H3
InChIKeyHSRRHVRTEVGOIM-UHFFFAOYSA-N
XLogP2.45
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate (CID 10589875) is methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(-c2ccco2)cc1C.
What is the InChIKey of methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate?
The InChIKey is HSRRHVRTEVGOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-9-7-11(12-5-4-6-19-12)13(20(3,16)17)8-10(9)14(15)18-2/h4-8H,1-3H3.
What are the key properties of methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate?
methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate has a molecular weight of 294.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(furan-2-yl)-2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 10589875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).