fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate

C9H7BrFNO4S — CID 142603391

IUPACfluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc(Br)cc1[N+](=O)[O-])C(=O)OF
InChIInChI=1S/C9H7BrFNO4S/c1-5(9(13)16-11)17-8-3-2-6(10)4-7(8)12(14)15/h2-5H,1H3
InChIKeyNNXJEPHPCPNHIQ-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.27
Rot. Bonds4

About fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate

fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate (PubChem CID 142603391) has the molecular formula C9H7BrFNO4S and a molecular weight of 324.13 g/mol. Its IUPAC name is fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namefluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate
PubChem CID142603391
Molecular FormulaC9H7BrFNO4S
Molecular Weight324.13 g/mol
Exact Mass322.93
IUPAC Namefluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc(Br)cc1[N+](=O)[O-])C(=O)OF
InChIInChI=1S/C9H7BrFNO4S/c1-5(9(13)16-11)17-8-3-2-6(10)4-7(8)12(14)15/h2-5H,1H3
InChIKeyNNXJEPHPCPNHIQ-UHFFFAOYSA-N
XLogP3.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4-Bromo-2-nitrophenyl)sulfanyl]acetic acid
CID 24708777
1-Bromo-2-fluoro-4-methylsulfanyl-3-nitrobenzene
CID 118832991
Methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate
CID 166120728
4-Bromo-1-(2-fluorophenyl)sulfanyl-2-nitrobenzene
CID 55027198
4-Bromo-1-[(4-fluorophenyl)sulfanyl]-2-nitrobenzene
CID 60646220
3-(4-Bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid
CID 66110650
2-(4-Bromo-5-fluoro-2-nitrophenyl)sulfanylpropanoic acid
CID 66110651
2-(4-Bromo-5-fluoro-2-nitrophenyl)sulfanylacetic acid
CID 66110652
2-(4-Bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
CID 66110883
3-(4-Bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoic acid
CID 66111243
1-Bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene
CID 66112051
Methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate
CID 66114010

Frequently Asked Questions

What is the IUPAC name of fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate?
The IUPAC name of fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate (CID 142603391) is fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate is CC(Sc1ccc(Br)cc1[N+](=O)[O-])C(=O)OF.
What is the InChIKey of fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate?
The InChIKey is NNXJEPHPCPNHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4S/c1-5(9(13)16-11)17-8-3-2-6(10)4-7(8)12(14)15/h2-5H,1H3.
What are the key properties of fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate?
fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate has a molecular weight of 324.13 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-(4-bromo-2-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 142603391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).