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

C14H14O6S — CID 61298158

IUPAC5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCOc1ccccc1S(=O)(=O)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C14H14O6S/c1-9-7-10(20-13(9)14(15)16)8-21(17,18)12-6-4-3-5-11(12)19-2/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyMXZLONGLBMONMK-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.27
Rot. Bonds5

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

5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid (PubChem CID 61298158) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
PubChem CID61298158
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCOc1ccccc1S(=O)(=O)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C14H14O6S/c1-9-7-10(20-13(9)14(15)16)8-21(17,18)12-6-4-3-5-11(12)19-2/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyMXZLONGLBMONMK-UHFFFAOYSA-N
XLogP2.27
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 43621002
5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 62647874
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257716
N-benzyl-5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859695
2-(2-methoxyphenyl)sulfonylacetic acid
CID 18416868
[5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5308528
5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 43621018
3-(2-methoxyphenyl)sulfonylpropanoic acid
CID 61297989
1-ethylsulfonyl-2-methoxybenzene
CID 12920561
N-[(2-methoxyphenyl)methyl]-5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-carboxamide
CID 3242702
N-[(4-methoxyphenyl)methyl]-5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-carboxamide
CID 5068893
5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid
CID 43621008

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid (CID 61298158) is 5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid is COc1ccccc1S(=O)(=O)Cc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is MXZLONGLBMONMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-9-7-10(20-13(9)14(15)16)8-21(17,18)12-6-4-3-5-11(12)19-2/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 61298158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).