5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid

C13H10ClFO3S — CID 78979671

IUPAC5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCC(Sc1ccc(F)c(Cl)c1)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H10ClFO3S/c1-7(11-4-5-12(18-11)13(16)17)19-8-2-3-10(15)9(14)6-8/h2-7H,1H3,(H,16,17)
InChIKeyIOYQERBOZBFBBS-UHFFFAOYSA-N
MW300.74 g/mol
LogP4.62
Rot. Bonds4

About 5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid

5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid (PubChem CID 78979671) has the molecular formula C13H10ClFO3S and a molecular weight of 300.74 g/mol. Its IUPAC name is 5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
PubChem CID78979671
Molecular FormulaC13H10ClFO3S
Molecular Weight300.74 g/mol
Exact Mass300.00
IUPAC Name5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCC(Sc1ccc(F)c(Cl)c1)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H10ClFO3S/c1-7(11-4-5-12(18-11)13(16)17)19-8-2-3-10(15)9(14)6-8/h2-7H,1H3,(H,16,17)
InChIKeyIOYQERBOZBFBBS-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 22685286
5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 20989988
2-chloro-1-fluoro-4-propan-2-ylsulfanylbenzene
CID 126991034
5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid
CID 79084857
5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79141045
5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid
CID 21387563
5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
CID 79084607
tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate
CID 64688114
5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106946463
3-(3-chloro-4-fluorophenyl)sulfanyl-2-methylbutanehydrazide
CID 79405680
5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid
CID 79083738
5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79829982

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid (CID 78979671) is 5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid is CC(Sc1ccc(F)c(Cl)c1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid?
The InChIKey is IOYQERBOZBFBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO3S/c1-7(11-4-5-12(18-11)13(16)17)19-8-2-3-10(15)9(14)6-8/h2-7H,1H3,(H,16,17).
What are the key properties of 5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid?
5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid has a molecular weight of 300.74 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid is sourced from PubChem (CID 78979671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).