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

C9H7BrFNO4S — CID 66110651

IUPAC2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid
SMILESCC(Sc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H7BrFNO4S/c1-4(9(13)14)17-8-3-6(11)5(10)2-7(8)12(15)16/h2-4H,1H3,(H,13,14)
InChIKeyUPKWOYNIQJAEPP-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.06
Rot. Bonds4

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

2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid (PubChem CID 66110651) has the molecular formula C9H7BrFNO4S and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid
PubChem CID66110651
Molecular FormulaC9H7BrFNO4S
Molecular Weight324.13 g/mol
Exact Mass322.93
IUPAC Name2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid
SMILESCC(Sc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H7BrFNO4S/c1-4(9(13)14)17-8-3-6(11)5(10)2-7(8)12(15)16/h2-4H,1H3,(H,13,14)
InChIKeyUPKWOYNIQJAEPP-UHFFFAOYSA-N
XLogP3.06
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid (CID 66110651) is 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid is CC(Sc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid?
The InChIKey is UPKWOYNIQJAEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4S/c1-4(9(13)14)17-8-3-6(11)5(10)2-7(8)12(15)16/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid?
2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid has a molecular weight of 324.13 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 66110651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).