methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate

C14H14O5S — CID 3242758

IUPACmethyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1
InChIInChI=1S/C14H14O5S/c1-10-5-3-4-6-13(10)20(16,17)9-11-7-8-12(19-11)14(15)18-2/h3-8H,9H2,1-2H3
InChIKeyVWEMJDLEUPWCFN-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.35
Rot. Bonds4

About methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate

methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate (PubChem CID 3242758) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate
PubChem CID3242758
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Namemethyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1
InChIInChI=1S/C14H14O5S/c1-10-5-3-4-6-13(10)20(16,17)9-11-7-8-12(19-11)14(15)18-2/h3-8H,9H2,1-2H3
InChIKeyVWEMJDLEUPWCFN-UHFFFAOYSA-N
XLogP2.35
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 4962124
CID 4962124
CID 12701751
CID 12701751
CID 9551108
CID 9551108
CID 740365
CID 740365
CID 3243684
CID 3243684
CID 9550401
CID 9550401
CID 3238793
CID 3238793
CID 3241507
CID 3241507
CID 3243251
CID 3243251
CID 3245075
CID 3245075
CID 3621550
CID 3621550
CID 4121248
CID 4121248

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate (CID 3242758) is methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1.
What is the InChIKey of methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate?
The InChIKey is VWEMJDLEUPWCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-10-5-3-4-6-13(10)20(16,17)9-11-7-8-12(19-11)14(15)18-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate?
methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxylate is sourced from PubChem (CID 3242758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).