3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid

C10H9BrFNO4S — CID 66111243

IUPAC3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H9BrFNO4S/c1-5(10(14)15)4-18-9-3-7(12)6(11)2-8(9)13(16)17/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyPBGZHIAXHXEZML-UHFFFAOYSA-N
MW338.15 g/mol
LogP3.31
Rot. Bonds5

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

3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 66111243) has the molecular formula C10H9BrFNO4S and a molecular weight of 338.15 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid
PubChem CID66111243
Molecular FormulaC10H9BrFNO4S
Molecular Weight338.15 g/mol
Exact Mass336.94
IUPAC Name3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H9BrFNO4S/c1-5(10(14)15)4-18-9-3-7(12)6(11)2-8(9)13(16)17/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyPBGZHIAXHXEZML-UHFFFAOYSA-N
XLogP3.31
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 53.31
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)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid (CID 66111243) is 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid is CC(CSc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is PBGZHIAXHXEZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO4S/c1-5(10(14)15)4-18-9-3-7(12)6(11)2-8(9)13(16)17/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid?
3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 338.15 g/mol, XLogP of 3.31, 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)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 66111243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).