4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid

C13H9FN2O4S — CID 23439394

IUPAC4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid
SMILESNc1c([N+](=O)[O-])ccc(Sc2ccc(C(=O)O)cc2)c1F
InChIInChI=1S/C13H9FN2O4S/c14-11-10(6-5-9(12(11)15)16(19)20)21-8-3-1-7(2-4-8)13(17)18/h1-6H,15H2,(H,17,18)
InChIKeyPVOWCNLJXDDKGD-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.17
Rot. Bonds4

About 4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid

4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid (PubChem CID 23439394) has the molecular formula C13H9FN2O4S and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid
PubChem CID23439394
Molecular FormulaC13H9FN2O4S
Molecular Weight308.29 g/mol
Exact Mass308.03
IUPAC Name4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid
SMILESNc1c([N+](=O)[O-])ccc(Sc2ccc(C(=O)O)cc2)c1F
InChIInChI=1S/C13H9FN2O4S/c14-11-10(6-5-9(12(11)15)16(19)20)21-8-3-1-7(2-4-8)13(17)18/h1-6H,15H2,(H,17,18)
InChIKeyPVOWCNLJXDDKGD-UHFFFAOYSA-N
XLogP3.17
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid (CID 23439394) is 4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid is Nc1c([N+](=O)[O-])ccc(Sc2ccc(C(=O)O)cc2)c1F.
What is the InChIKey of 4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is PVOWCNLJXDDKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4S/c14-11-10(6-5-9(12(11)15)16(19)20)21-8-3-1-7(2-4-8)13(17)18/h1-6H,15H2,(H,17,18).
What are the key properties of 4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid?
4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 308.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 23439394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).