5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid

C12H8Cl2O5S — CID 63943575

IUPAC5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C12H8Cl2O5S/c13-8-2-1-7(5-9(8)14)6-20(17,18)11-4-3-10(19-11)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyBVHULWULGPXGOB-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.26
Rot. Bonds4

About 5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid

5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid (PubChem CID 63943575) has the molecular formula C12H8Cl2O5S and a molecular weight of 335.16 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid
PubChem CID63943575
Molecular FormulaC12H8Cl2O5S
Molecular Weight335.16 g/mol
Exact Mass333.95
IUPAC Name5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C12H8Cl2O5S/c13-8-2-1-7(5-9(8)14)6-20(17,18)11-4-3-10(19-11)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyBVHULWULGPXGOB-UHFFFAOYSA-N
XLogP3.26
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
CID 25220591
5-(2-methylsulfonylethylsulfonyl)furan-2-carboxylic acid
CID 63943584
5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62539404
5-[[(3,4-dichlorophenyl)sulfonylamino]methyl]furan-2-carboxylic acid
CID 79993357
potassium 5-carboxyfuran-2-sulfonate
CID 90486300
5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid
CID 63943573
5-(oxolan-3-ylmethylsulfonyl)furan-2-carboxylic acid
CID 63943374
5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid
CID 106704914
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
5-chloro-2-[(3,4-dichlorophenyl)methylsulfonyl]pyridine
CID 112816763
1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 3905954

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid (CID 63943575) is 5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid?
The InChIKey is BVHULWULGPXGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O5S/c13-8-2-1-7(5-9(8)14)6-20(17,18)11-4-3-10(19-11)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid?
5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid has a molecular weight of 335.16 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid is sourced from PubChem (CID 63943575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).