5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid

C13H12O6S — CID 63941435

IUPAC5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid
SMILESCOc1ccc(CS(=O)(=O)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C13H12O6S/c1-18-10-4-2-9(3-5-10)8-20(16,17)12-7-6-11(19-12)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKeySDFQCSNHCWHVDH-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.96
Rot. Bonds5

About 5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid

5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid (PubChem CID 63941435) has the molecular formula C13H12O6S and a molecular weight of 296.30 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid
PubChem CID63941435
Molecular FormulaC13H12O6S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Name5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid
SMILESCOc1ccc(CS(=O)(=O)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C13H12O6S/c1-18-10-4-2-9(3-5-10)8-20(16,17)12-7-6-11(19-12)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKeySDFQCSNHCWHVDH-UHFFFAOYSA-N
XLogP1.96
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methoxyethylsulfonyl)furan-2-carboxylic acid
CID 63943954
5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid
CID 63943575
5-(2-methylsulfonylethylsulfonyl)furan-2-carboxylic acid
CID 63943584
5-[3-(4-methoxyphenyl)propanoyl]furan-2-carboxylic acid
CID 106946853
1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986
5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid
CID 63943573
5-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]furan-2-carboxylic acid
CID 122559517
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
5-[3-methoxypropyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 62986254
5-[(2-methoxy-2-oxoethyl)-propan-2-ylsulfamoyl]furan-2-carboxylic acid
CID 60951869
5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid
CID 106704914
3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline
CID 81182142

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid (CID 63941435) is 5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid is COc1ccc(CS(=O)(=O)c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid?
The InChIKey is SDFQCSNHCWHVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S/c1-18-10-4-2-9(3-5-10)8-20(16,17)12-7-6-11(19-12)13(14)15/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid?
5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid is sourced from PubChem (CID 63941435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).