6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid

C8H7F2NO2S — CID 104721925

IUPAC6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid
SMILESCSc1c(F)cc(N)c(C(=O)O)c1F
InChIInChI=1S/C8H7F2NO2S/c1-14-7-3(9)2-4(11)5(6(7)10)8(12)13/h2H,11H2,1H3,(H,12,13)
InChIKeyCKNNMNQNRNHTAC-UHFFFAOYSA-N
MW219.21 g/mol
LogP1.97
Rot. Bonds2

About 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid

6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid (PubChem CID 104721925) has the molecular formula C8H7F2NO2S and a molecular weight of 219.21 g/mol. Its IUPAC name is 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid
PubChem CID104721925
Molecular FormulaC8H7F2NO2S
Molecular Weight219.21 g/mol
Exact Mass219.02
IUPAC Name6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid
SMILESCSc1c(F)cc(N)c(C(=O)O)c1F
InChIInChI=1S/C8H7F2NO2S/c1-14-7-3(9)2-4(11)5(6(7)10)8(12)13/h2H,11H2,1H3,(H,12,13)
InChIKeyCKNNMNQNRNHTAC-UHFFFAOYSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.97
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 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid?
The IUPAC name of 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid (CID 104721925) is 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid?
The canonical SMILES for 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid is CSc1c(F)cc(N)c(C(=O)O)c1F.
What is the InChIKey of 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid?
The InChIKey is CKNNMNQNRNHTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2S/c1-14-7-3(9)2-4(11)5(6(7)10)8(12)13/h2H,11H2,1H3,(H,12,13).
What are the key properties of 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid?
6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid has a molecular weight of 219.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 104721925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).