1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one

C10H7ClF3NO3S — CID 170836748

IUPAC1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CCl)Cc1c(SC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClF3NO3S/c11-5-6(16)4-7-8(15(17)18)2-1-3-9(7)19-10(12,13)14/h1-3H,4-5H2
InChIKeyUIIFQUFTHIONJB-UHFFFAOYSA-N
MW313.68 g/mol
LogP3.56
Rot. Bonds5

About 1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 170836748) has the molecular formula C10H7ClF3NO3S and a molecular weight of 313.68 g/mol. Its IUPAC name is 1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID170836748
Molecular FormulaC10H7ClF3NO3S
Molecular Weight313.68 g/mol
Exact Mass312.98
IUPAC Name1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CCl)Cc1c(SC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClF3NO3S/c11-5-6(16)4-7-8(15(17)18)2-1-3-9(7)19-10(12,13)14/h1-3H,4-5H2
InChIKeyUIIFQUFTHIONJB-UHFFFAOYSA-N
XLogP3.56
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617
1-chloro-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
[2-nitro-6-(trifluoromethylsulfanyl)phenyl]hydrazine
CID 118843609
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836532
1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616251
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836877
1-chloro-1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641608
1-chloro-3-(2-fluoro-6-methylsulfanylphenyl)propan-2-one
CID 170836622
1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641627
1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641629
1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
CID 170836910

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 170836748) is 1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one is O=C(CCl)Cc1c(SC(F)(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is UIIFQUFTHIONJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO3S/c11-5-6(16)4-7-8(15(17)18)2-1-3-9(7)19-10(12,13)14/h1-3H,4-5H2.
What are the key properties of 1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 313.68 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 170836748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).