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

C8H5BrFNO4S — CID 66110652

IUPAC2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO4S/c9-4-1-6(11(14)15)7(2-5(4)10)16-3-8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyTZBCZWKEXWMZRA-UHFFFAOYSA-N
MW310.10 g/mol
LogP2.67
Rot. Bonds4

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

2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid (PubChem CID 66110652) has the molecular formula C8H5BrFNO4S and a molecular weight of 310.10 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid
PubChem CID66110652
Molecular FormulaC8H5BrFNO4S
Molecular Weight310.10 g/mol
Exact Mass308.91
IUPAC Name2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO4S/c9-4-1-6(11(14)15)7(2-5(4)10)16-3-8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyTZBCZWKEXWMZRA-UHFFFAOYSA-N
XLogP2.67
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 52.67
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)sulfanylacetic acid?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid (CID 66110652) is 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid is O=C(O)CSc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid?
The InChIKey is TZBCZWKEXWMZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO4S/c9-4-1-6(11(14)15)7(2-5(4)10)16-3-8(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid?
2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid has a molecular weight of 310.10 g/mol, XLogP of 2.67, 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)sulfanylacetic acid is sourced from PubChem (CID 66110652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).