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

C12H8F2O3S — CID 43244559

IUPAC3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CSc1ccc(F)cc1F
InChIInChI=1S/C12H8F2O3S/c13-8-1-2-10(9(14)5-8)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyDCZPYYAVWYWMQR-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.55
Rot. Bonds4

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

3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 43244559) has the molecular formula C12H8F2O3S and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID43244559
Molecular FormulaC12H8F2O3S
Molecular Weight270.26 g/mol
Exact Mass270.02
IUPAC Name3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CSc1ccc(F)cc1F
InChIInChI=1S/C12H8F2O3S/c13-8-1-2-10(9(14)5-8)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyDCZPYYAVWYWMQR-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

3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43131920
3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61319252
3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244556
4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
CID 114485858
4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63886335
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 79143948
3-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43132063
3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 55215048
1-[(2,3-difluorophenyl)methylsulfanyl]-2,4-difluorobenzene
CID 52520219
3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid
CID 43617356
4-[(2,4-difluorophenyl)sulfanylmethyl]-5-methylfuran-2-carbohydrazide
CID 63582698
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 43244559) is 3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid is O=C(O)c1occc1CSc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is DCZPYYAVWYWMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O3S/c13-8-1-2-10(9(14)5-8)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
3-[(2,4-difluorophenyl)sulfanylmethyl]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 3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43244559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).