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

C12H8Cl2O3S — CID 20992418

IUPAC5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H8Cl2O3S/c13-7-1-4-11(9(14)5-7)18-6-8-2-3-10(17-8)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyQQVKQEVQEKXDMI-UHFFFAOYSA-N
MW303.17 g/mol
LogP4.58
Rot. Bonds4

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

5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 20992418) has the molecular formula C12H8Cl2O3S and a molecular weight of 303.17 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID20992418
Molecular FormulaC12H8Cl2O3S
Molecular Weight303.17 g/mol
Exact Mass301.96
IUPAC Name5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H8Cl2O3S/c13-7-1-4-11(9(14)5-7)18-6-8-2-3-10(17-8)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyQQVKQEVQEKXDMI-UHFFFAOYSA-N
XLogP4.58
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
2-(2,4-dichlorophenyl)sulfanylacetic acid
CID 24389
5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122705
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870
5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid
CID 21387705
4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid
CID 118861555
5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992888
3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid
CID 176888132
methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate
CID 8009783
5-(2,4-dichloroanilino)furan-2-carboxylic acid
CID 62204584
5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
CID 28896163
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 20992418) is 5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CSc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is QQVKQEVQEKXDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O3S/c13-7-1-4-11(9(14)5-7)18-6-8-2-3-10(17-8)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 303.17 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 20992418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).