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

C13H7BrFNO4S — CID 107540835

IUPAC2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccccc2[N+](=O)[O-])c(F)c1Br
InChIInChI=1S/C13H7BrFNO4S/c14-11-7(13(17)18)5-6-10(12(11)15)21-9-4-2-1-3-8(9)16(19)20/h1-6H,(H,17,18)
InChIKeyNISBWDPYELBSPM-UHFFFAOYSA-N
MW372.17 g/mol
LogP4.35
Rot. Bonds4

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

2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid (PubChem CID 107540835) has the molecular formula C13H7BrFNO4S and a molecular weight of 372.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
PubChem CID107540835
Molecular FormulaC13H7BrFNO4S
Molecular Weight372.17 g/mol
Exact Mass370.93
IUPAC Name2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccccc2[N+](=O)[O-])c(F)c1Br
InChIInChI=1S/C13H7BrFNO4S/c14-11-7(13(17)18)5-6-10(12(11)15)21-9-4-2-1-3-8(9)16(19)20/h1-6H,(H,17,18)
InChIKeyNISBWDPYELBSPM-UHFFFAOYSA-N
XLogP4.35
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 54.35
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-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
CID 610867
2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
CID 45318774
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
benzene;2-nitrobenzoic acid
CID 19891435
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide
CID 10603457
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
CID 91873682
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
4-(2-nitrophenyl)sulfanylnaphthalen-1-ol
CID 23239241

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid (CID 107540835) is 2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2ccccc2[N+](=O)[O-])c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is NISBWDPYELBSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNO4S/c14-11-7(13(17)18)5-6-10(12(11)15)21-9-4-2-1-3-8(9)16(19)20/h1-6H,(H,17,18).
What are the key properties of 2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid?
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 372.17 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 107540835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).