3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid

C9H7BrFNO4S — CID 66110650

IUPAC3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrFNO4S/c10-5-3-7(12(15)16)8(4-6(5)11)17-2-1-9(13)14/h3-4H,1-2H2,(H,13,14)
InChIKeyNYLNPMNNIXDLDM-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.06
Rot. Bonds5

About 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid

3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid (PubChem CID 66110650) has the molecular formula C9H7BrFNO4S and a molecular weight of 324.13 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid
PubChem CID66110650
Molecular FormulaC9H7BrFNO4S
Molecular Weight324.13 g/mol
Exact Mass322.93
IUPAC Name3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrFNO4S/c10-5-3-7(12(15)16)8(4-6(5)11)17-2-1-9(13)14/h3-4H,1-2H2,(H,13,14)
InChIKeyNYLNPMNNIXDLDM-UHFFFAOYSA-N
XLogP3.06
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.06
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 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid (CID 66110650) is 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid is O=C(O)CCSc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid?
The InChIKey is NYLNPMNNIXDLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4S/c10-5-3-7(12(15)16)8(4-6(5)11)17-2-1-9(13)14/h3-4H,1-2H2,(H,13,14).
What are the key properties of 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid?
3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid has a molecular weight of 324.13 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 66110650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).