3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol

C12H7BrFNO3S — CID 116739624

IUPAC3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1Sc1cccc(O)c1
InChIInChI=1S/C12H7BrFNO3S/c13-9-5-12(11(15(17)18)6-10(9)14)19-8-3-1-2-7(16)4-8/h1-6,16H
InChIKeyHFKCGYXEHDSUPG-UHFFFAOYSA-N
MW344.16 g/mol
LogP4.35
Rot. Bonds3

About 3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol

3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol (PubChem CID 116739624) has the molecular formula C12H7BrFNO3S and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol
PubChem CID116739624
Molecular FormulaC12H7BrFNO3S
Molecular Weight344.16 g/mol
Exact Mass342.93
IUPAC Name3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1Sc1cccc(O)c1
InChIInChI=1S/C12H7BrFNO3S/c13-9-5-12(11(15(17)18)6-10(9)14)19-8-3-1-2-7(16)4-8/h1-6,16H
InChIKeyHFKCGYXEHDSUPG-UHFFFAOYSA-N
XLogP4.35
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 54.35
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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Related Compounds

3-(2-bromo-4-nitrophenyl)sulfanylphenol
CID 104590962
4-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylbenzoic acid
CID 66110455
3-[(3-nitro-4-pyridinyl)sulfanyl]phenol
CID 104590958
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
3-(3-methyl-2-nitrophenyl)sulfanylphenol
CID 114041920
4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol
CID 107260586
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylbenzoic acid
CID 66086566
1-[4-(3-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835969
3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol
CID 104590911
2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
CID 66110883
3-(3-nitroquinolin-4-yl)sulfanylphenol
CID 104590990

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol?
The IUPAC name of 3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol (CID 116739624) is 3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol is O=[N+]([O-])c1cc(F)c(Br)cc1Sc1cccc(O)c1.
What is the InChIKey of 3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol?
The InChIKey is HFKCGYXEHDSUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFNO3S/c13-9-5-12(11(15(17)18)6-10(9)14)19-8-3-1-2-7(16)4-8/h1-6,16H.
What are the key properties of 3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol?
3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol has a molecular weight of 344.16 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 116739624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).