4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid

C14H8F2O4S2 — CID 11221543

IUPAC4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(SSc2ccc(C(=O)O)c(F)c2)cc1F
InChIInChI=1S/C14H8F2O4S2/c15-11-5-7(1-3-9(11)13(17)18)21-22-8-2-4-10(14(19)20)12(16)6-8/h1-6H,(H,17,18)(H,19,20)
InChIKeyUPRRBOMVQAWXHW-UHFFFAOYSA-N
MW342.34 g/mol
LogP4.16
Rot. Bonds5

About 4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid

4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid (PubChem CID 11221543) has the molecular formula C14H8F2O4S2 and a molecular weight of 342.34 g/mol. Its IUPAC name is 4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid
PubChem CID11221543
Molecular FormulaC14H8F2O4S2
Molecular Weight342.34 g/mol
Exact Mass341.98
IUPAC Name4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(SSc2ccc(C(=O)O)c(F)c2)cc1F
InChIInChI=1S/C14H8F2O4S2/c15-11-5-7(1-3-9(11)13(17)18)21-22-8-2-4-10(14(19)20)12(16)6-8/h1-6H,(H,17,18)(H,19,20)
InChIKeyUPRRBOMVQAWXHW-UHFFFAOYSA-N
XLogP4.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
CID 53226428
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-(2-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305144
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid
CID 63083044
4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid
CID 67941508
4-(3,5-difluorophenyl)-2-fluorobenzoic acid
CID 53211091
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429
4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 106698577
1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate
CID 11421642
2-fluoro-4-isocyanatobenzoic acid
CID 169352074

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid (CID 11221543) is 4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid is O=C(O)c1ccc(SSc2ccc(C(=O)O)c(F)c2)cc1F.
What is the InChIKey of 4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid?
The InChIKey is UPRRBOMVQAWXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2O4S2/c15-11-5-7(1-3-9(11)13(17)18)21-22-8-2-4-10(14(19)20)12(16)6-8/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid?
4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid has a molecular weight of 342.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid is sourced from PubChem (CID 11221543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).