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

C13H8FNO4S — CID 11277793

IUPAC2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8FNO4S/c14-8-5-6-12(10(7-8)15(18)19)20-11-4-2-1-3-9(11)13(16)17/h1-7H,(H,16,17)
InChIKeyHCPASRYTNFJEKS-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.58
Rot. Bonds4

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

2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid (PubChem CID 11277793) has the molecular formula C13H8FNO4S and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid
PubChem CID11277793
Molecular FormulaC13H8FNO4S
Molecular Weight293.27 g/mol
Exact Mass293.02
IUPAC Name2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8FNO4S/c14-8-5-6-12(10(7-8)15(18)19)20-11-4-2-1-3-9(11)13(16)17/h1-7H,(H,16,17)
InChIKeyHCPASRYTNFJEKS-UHFFFAOYSA-N
XLogP3.58
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid (CID 11277793) is 2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is HCPASRYTNFJEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO4S/c14-8-5-6-12(10(7-8)15(18)19)20-11-4-2-1-3-9(11)13(16)17/h1-7H,(H,16,17).
What are the key properties of 2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid?
2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 293.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 11277793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).