5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

C13H10ClFO3S — CID 43416943

IUPAC5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSc2ccc(F)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H10ClFO3S/c1-7-10(13(16)17)4-8(18-7)6-19-9-2-3-12(15)11(14)5-9/h2-5H,6H2,1H3,(H,16,17)
InChIKeyAPDRMBAFVQVPGK-UHFFFAOYSA-N
MW300.74 g/mol
LogP4.37
Rot. Bonds4

About 5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 43416943) has the molecular formula C13H10ClFO3S and a molecular weight of 300.74 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID43416943
Molecular FormulaC13H10ClFO3S
Molecular Weight300.74 g/mol
Exact Mass300.00
IUPAC Name5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSc2ccc(F)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H10ClFO3S/c1-7-10(13(16)17)4-8(18-7)6-19-9-2-3-12(15)11(14)5-9/h2-5H,6H2,1H3,(H,16,17)
InChIKeyAPDRMBAFVQVPGK-UHFFFAOYSA-N
XLogP4.37
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (CID 43416943) is 5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CSc2ccc(F)c(Cl)c2)cc1C(=O)O.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is APDRMBAFVQVPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO3S/c1-7-10(13(16)17)4-8(18-7)6-19-9-2-3-12(15)11(14)5-9/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 300.74 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 43416943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).