5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid

C11H14O7S — CID 43621018

IUPAC5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCOC(=O)CCS(=O)(=O)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C11H14O7S/c1-7-5-8(18-10(7)11(13)14)6-19(15,16)4-3-9(12)17-2/h5H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyPYUHSLTUFJDRSH-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.76
Rot. Bonds6

About 5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid

5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid (PubChem CID 43621018) has the molecular formula C11H14O7S and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
PubChem CID43621018
Molecular FormulaC11H14O7S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCOC(=O)CCS(=O)(=O)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C11H14O7S/c1-7-5-8(18-10(7)11(13)14)6-19(15,16)4-3-9(12)17-2/h5H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyPYUHSLTUFJDRSH-UHFFFAOYSA-N
XLogP0.76
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid
CID 43617863
5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid
CID 43621008
5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 61298158
5-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239577
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate
CID 63581586
5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 62647874
methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate
CID 64636715
3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid
CID 107746487
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid (CID 43621018) is 5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid is COC(=O)CCS(=O)(=O)Cc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is PYUHSLTUFJDRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O7S/c1-7-5-8(18-10(7)11(13)14)6-19(15,16)4-3-9(12)17-2/h5H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 290.29 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43621018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).