2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid

C8H7BrFNO2S — CID 82841437

IUPAC2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid
SMILESNc1ccc(SC(F)C(=O)O)c(Br)c1
InChIInChI=1S/C8H7BrFNO2S/c9-5-3-4(11)1-2-6(5)14-7(10)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKeyMEIPOJRTHVALKR-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.50
Rot. Bonds3

About 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid

2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid (PubChem CID 82841437) has the molecular formula C8H7BrFNO2S and a molecular weight of 280.12 g/mol. Its IUPAC name is 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid
PubChem CID82841437
Molecular FormulaC8H7BrFNO2S
Molecular Weight280.12 g/mol
Exact Mass278.94
IUPAC Name2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid
SMILESNc1ccc(SC(F)C(=O)O)c(Br)c1
InChIInChI=1S/C8H7BrFNO2S/c9-5-3-4(11)1-2-6(5)14-7(10)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKeyMEIPOJRTHVALKR-UHFFFAOYSA-N
XLogP2.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid?
The IUPAC name of 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid (CID 82841437) is 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid.
What is the SMILES notation for 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid?
The canonical SMILES for 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid is Nc1ccc(SC(F)C(=O)O)c(Br)c1.
What is the InChIKey of 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid?
The InChIKey is MEIPOJRTHVALKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2S/c9-5-3-4(11)1-2-6(5)14-7(10)8(12)13/h1-3,7H,11H2,(H,12,13).
What are the key properties of 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid?
2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid has a molecular weight of 280.12 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetic acid is sourced from PubChem (CID 82841437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).