methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate

C11H14O6S — CID 168877618

IUPACmethyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate
SMILESCOC(=O)c1oc(S(=O)(=O)CC2COC2)cc1C
InChIInChI=1S/C11H14O6S/c1-7-3-9(17-10(7)11(12)15-2)18(13,14)6-8-4-16-5-8/h3,8H,4-6H2,1-2H3
InChIKeyIQNZWVUXPQECBC-UHFFFAOYSA-N
MW274.29 g/mol
LogP0.79
Rot. Bonds4

About methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate

methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate (PubChem CID 168877618) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate
PubChem CID168877618
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Namemethyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate
SMILESCOC(=O)c1oc(S(=O)(=O)CC2COC2)cc1C
InChIInChI=1S/C11H14O6S/c1-7-3-9(17-10(7)11(12)15-2)18(13,14)6-8-4-16-5-8/h3,8H,4-6H2,1-2H3
InChIKeyIQNZWVUXPQECBC-UHFFFAOYSA-N
XLogP0.79
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]acetamide
CID 117032057
methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
CID 161200499
methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate
CID 170717762
lithium [5-(oxetan-3-ylmethylsulfonyl)furan-2-yl]methanone
CID 175437186
methyl 3-methyl-5-[(1-methyltriazole-4-carbonyl)sulfamoyl]furan-2-carboxylate
CID 146077459
methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate
CID 96581725
methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62014550
methyl 5-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62063570
methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate
CID 119959348
methyl 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]furan-3-carboxylate
CID 54932235
methyl 5-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62355956
methyl 5-[[(3S)-3-(methanesulfonamido)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 94032684

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate (CID 168877618) is methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate is COC(=O)c1oc(S(=O)(=O)CC2COC2)cc1C.
What is the InChIKey of methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate?
The InChIKey is IQNZWVUXPQECBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S/c1-7-3-9(17-10(7)11(12)15-2)18(13,14)6-8-4-16-5-8/h3,8H,4-6H2,1-2H3.
What are the key properties of methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate?
methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate has a molecular weight of 274.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(oxetan-3-ylmethylsulfonyl)furan-2-carboxylate is sourced from PubChem (CID 168877618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).