5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid

C13H11FO3S2 — CID 63943546

IUPAC5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCCSc2ccc(F)cc2)o1
InChIInChI=1S/C13H11FO3S2/c14-9-1-3-10(4-2-9)18-7-8-19-12-6-5-11(17-12)13(15)16/h1-6H,7-8H2,(H,15,16)
InChIKeyPDODKNFBDPINGV-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.00
Rot. Bonds6

About 5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid

5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid (PubChem CID 63943546) has the molecular formula C13H11FO3S2 and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid
PubChem CID63943546
Molecular FormulaC13H11FO3S2
Molecular Weight298.36 g/mol
Exact Mass298.01
IUPAC Name5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCCSc2ccc(F)cc2)o1
InChIInChI=1S/C13H11FO3S2/c14-9-1-3-10(4-2-9)18-7-8-19-12-6-5-11(17-12)13(15)16/h1-6H,7-8H2,(H,15,16)
InChIKeyPDODKNFBDPINGV-UHFFFAOYSA-N
XLogP4.00
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
5-decylsulfanylfuran-2-carboxylic acid
CID 21327068
5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 82918314
5-[2-(4-methoxyphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63942993
5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941208
5-[3-amino-2-(4-fluorophenyl)propyl]furan-2-carboxylic acid
CID 82140567
5-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]furan-2-carboxylic acid
CID 63943162
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948
5-[2-(3-bromophenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63941811
5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63941993
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid (CID 63943546) is 5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid is O=C(O)c1ccc(SCCSc2ccc(F)cc2)o1.
What is the InChIKey of 5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid?
The InChIKey is PDODKNFBDPINGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3S2/c14-9-1-3-10(4-2-9)18-7-8-19-12-6-5-11(17-12)13(15)16/h1-6H,7-8H2,(H,15,16).
What are the key properties of 5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid?
5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 63943546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).