4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid

C13H7F2NO4S — CID 80549109

IUPAC4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H7F2NO4S/c14-8-4-9(16(19)20)6-10(5-8)21-12-3-7(13(17)18)1-2-11(12)15/h1-6H,(H,17,18)
InChIKeyYXSZEQSDUWWTLP-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.72
Rot. Bonds4

About 4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid

4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid (PubChem CID 80549109) has the molecular formula C13H7F2NO4S and a molecular weight of 311.27 g/mol. Its IUPAC name is 4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
PubChem CID80549109
Molecular FormulaC13H7F2NO4S
Molecular Weight311.27 g/mol
Exact Mass311.01
IUPAC Name4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H7F2NO4S/c14-8-4-9(16(19)20)6-10(5-8)21-12-3-7(13(17)18)1-2-11(12)15/h1-6H,(H,17,18)
InChIKeyYXSZEQSDUWWTLP-UHFFFAOYSA-N
XLogP3.72
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.72
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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Related Compounds

4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555047
4-fluoro-3-pyridin-4-ylsulfanylbenzoic acid
CID 80557233
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 80549528
4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 83270092
4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91878576
2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355288
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
4-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylbenzoic acid
CID 66110455
2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid
CID 105354997
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81447801
5-(3-fluoro-5-nitrophenyl)sulfanyl-2,3-dihydro-1H-indene
CID 80752960
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 115980740

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid (CID 80549109) is 4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid is O=C(O)c1ccc(F)c(Sc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is YXSZEQSDUWWTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO4S/c14-8-4-9(16(19)20)6-10(5-8)21-12-3-7(13(17)18)1-2-11(12)15/h1-6H,(H,17,18).
What are the key properties of 4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid?
4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 311.27 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 80549109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).