5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid

C12H8F2O3S — CID 82918314

IUPAC5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccc(F)c(F)c2)o1
InChIInChI=1S/C12H8F2O3S/c13-8-2-1-7(5-9(8)14)6-18-11-4-3-10(17-11)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyBEXBCOSTSVGCQM-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.55
Rot. Bonds4

About 5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid

5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid (PubChem CID 82918314) has the molecular formula C12H8F2O3S and a molecular weight of 270.26 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid
PubChem CID82918314
Molecular FormulaC12H8F2O3S
Molecular Weight270.26 g/mol
Exact Mass270.02
IUPAC Name5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccc(F)c(F)c2)o1
InChIInChI=1S/C12H8F2O3S/c13-8-2-1-7(5-9(8)14)6-18-11-4-3-10(17-11)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyBEXBCOSTSVGCQM-UHFFFAOYSA-N
XLogP3.55
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63942980
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid
CID 62206208
5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid
CID 63943546
5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941208
5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid
CID 63942166
5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943541
5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63942563
5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316735
5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943003
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103244448

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid (CID 82918314) is 5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid is O=C(O)c1ccc(SCc2ccc(F)c(F)c2)o1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid?
The InChIKey is BEXBCOSTSVGCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O3S/c13-8-2-1-7(5-9(8)14)6-18-11-4-3-10(17-11)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid?
5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid has a molecular weight of 270.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 82918314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).