1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene

C12H7ClFNO2S — CID 62689653

IUPAC1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cccc1Sc1cccc(Cl)c1
InChIInChI=1S/C12H7ClFNO2S/c13-8-3-1-4-9(7-8)18-11-6-2-5-10(14)12(11)15(16)17/h1-7H
InChIKeyXYGJUAASOZFOIF-UHFFFAOYSA-N
MW283.71 g/mol
LogP4.54
Rot. Bonds3

About 1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene

1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene (PubChem CID 62689653) has the molecular formula C12H7ClFNO2S and a molecular weight of 283.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
PubChem CID62689653
Molecular FormulaC12H7ClFNO2S
Molecular Weight283.71 g/mol
Exact Mass282.99
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cccc1Sc1cccc(Cl)c1
InChIInChI=1S/C12H7ClFNO2S/c13-8-3-1-4-9(7-8)18-11-6-2-5-10(14)12(11)15(16)17/h1-7H
InChIKeyXYGJUAASOZFOIF-UHFFFAOYSA-N
XLogP4.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
CID 62688959
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 63402216
1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
CID 62689821
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
CID 91875630
(1S)-1-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 78938952
2-(3-fluoro-2-nitrophenyl)sulfanylpyrimidine-4,6-diamine
CID 62688960
1-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]ethanol
CID 55239481
3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
CID 80887452
5-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211
2-(3-chlorophenyl)sulfanylbenzenethiol
CID 57165343

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene (CID 62689653) is 1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene is O=[N+]([O-])c1c(F)cccc1Sc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene?
The InChIKey is XYGJUAASOZFOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFNO2S/c13-8-3-1-4-9(7-8)18-11-6-2-5-10(14)12(11)15(16)17/h1-7H.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene?
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene has a molecular weight of 283.71 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene is sourced from PubChem (CID 62689653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).