methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate

C14H14O5S — CID 127244389

IUPACmethyl 5-(benzylsulfonylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2)o1
InChIInChI=1S/C14H14O5S/c1-18-14(15)13-8-7-12(19-13)10-20(16,17)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3
InChIKeyCURKXSAAUFPCIE-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.18
Rot. Bonds5

About methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate

methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate (PubChem CID 127244389) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzylsulfonylmethyl)furan-2-carboxylate
PubChem CID127244389
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Namemethyl 5-(benzylsulfonylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2)o1
InChIInChI=1S/C14H14O5S/c1-18-14(15)13-8-7-12(19-13)10-20(16,17)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3
InChIKeyCURKXSAAUFPCIE-UHFFFAOYSA-N
XLogP2.18
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
methyl 5-[[benzyl(ethyl)amino]methyl]furan-2-carboxylate
CID 78807669
5-[(4-chlorophenyl)methylsulfonylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 4084510
methyl 5-[[1-(2-methoxyphenyl)ethylamino]methyl]furan-2-carboxylate
CID 43218635
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[[N-(benzenesulfonyl)-2-methoxyanilino]methyl]furan-2-carboxylate
CID 2671799
methyl 5-(ethoxymethyl)furan-2-carboxylate
CID 4193919
methyl 5-[(1-phenylpropylamino)methyl]furan-2-carboxylate
CID 62304868
methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate
CID 43229669
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid
CID 4516597
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077

Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate (CID 127244389) is methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate is COC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2)o1.
What is the InChIKey of methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate?
The InChIKey is CURKXSAAUFPCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-18-14(15)13-8-7-12(19-13)10-20(16,17)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3.
What are the key properties of methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate?
methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 127244389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).