2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid

C13H8Cl2FNO2S — CID 83207330

IUPAC2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2ccc(Cl)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C13H8Cl2FNO2S/c14-7-2-1-6(5-8(7)15)20-10-4-3-9(16)12(17)11(10)13(18)19/h1-5H,17H2,(H,18,19)
InChIKeyMEEGIYNPIKZYQS-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.56
Rot. Bonds3

About 2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid

2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid (PubChem CID 83207330) has the molecular formula C13H8Cl2FNO2S and a molecular weight of 332.18 g/mol. Its IUPAC name is 2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid
PubChem CID83207330
Molecular FormulaC13H8Cl2FNO2S
Molecular Weight332.18 g/mol
Exact Mass330.96
IUPAC Name2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2ccc(Cl)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C13H8Cl2FNO2S/c14-7-2-1-6(5-8(7)15)20-10-4-3-9(16)12(17)11(10)13(18)19/h1-5H,17H2,(H,18,19)
InChIKeyMEEGIYNPIKZYQS-UHFFFAOYSA-N
XLogP4.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid (CID 83207330) is 2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid is Nc1c(F)ccc(Sc2ccc(Cl)c(Cl)c2)c1C(=O)O.
What is the InChIKey of 2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid?
The InChIKey is MEEGIYNPIKZYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FNO2S/c14-7-2-1-6(5-8(7)15)20-10-4-3-9(16)12(17)11(10)13(18)19/h1-5H,17H2,(H,18,19).
What are the key properties of 2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid?
2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid has a molecular weight of 332.18 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 83207330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).