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

C13H10Cl2O4S — CID 123122705

IUPAC5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C13H10Cl2O4S/c14-9-2-1-8(11(15)5-9)6-20(18)7-10-3-4-12(19-10)13(16)17/h1-5H,6-7H2,(H,16,17)
InChIKeyCEKRGYYEOZOMJN-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.73
Rot. Bonds5

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

5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid (PubChem CID 123122705) has the molecular formula C13H10Cl2O4S and a molecular weight of 333.19 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
PubChem CID123122705
Molecular FormulaC13H10Cl2O4S
Molecular Weight333.19 g/mol
Exact Mass331.97
IUPAC Name5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C13H10Cl2O4S/c14-9-2-1-8(11(15)5-9)6-20(18)7-10-3-4-12(19-10)13(16)17/h1-5H,6-7H2,(H,16,17)
InChIKeyCEKRGYYEOZOMJN-UHFFFAOYSA-N
XLogP3.73
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid
CID 123106904
2-[(2,4-dichlorophenyl)methylsulfinyl]acetic acid
CID 60982109
5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid
CID 21387705
5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123106052
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 46371008
2-[4-[(2,4-dichlorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929177
5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 92730218
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870
5-[(2-hydrazinyl-2-oxoethyl)sulfinylmethyl]furan-2-carboxylic acid
CID 123122626
2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 105355502

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid (CID 123122705) is 5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)Cc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is CEKRGYYEOZOMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O4S/c14-9-2-1-8(11(15)5-9)6-20(18)7-10-3-4-12(19-10)13(16)17/h1-5H,6-7H2,(H,16,17).
What are the key properties of 5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 333.19 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 123122705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).