1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone

C15H10F3NO3S — CID 2740603

IUPAC1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3NO3S/c1-9(20)10-5-6-14(13(7-10)19(21)22)23-12-4-2-3-11(8-12)15(16,17)18/h2-8H,1H3
InChIKeySHYXJTWAIJXWOE-UHFFFAOYSA-N
MW341.31 g/mol
LogP4.97
Rot. Bonds4

About 1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone

1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone (PubChem CID 2740603) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
PubChem CID2740603
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC Name1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3NO3S/c1-9(20)10-5-6-14(13(7-10)19(21)22)23-12-4-2-3-11(8-12)15(16,17)18/h2-8H,1H3
InChIKeySHYXJTWAIJXWOE-UHFFFAOYSA-N
XLogP4.97
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.97
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone (CID 2740603) is 1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
The InChIKey is SHYXJTWAIJXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c1-9(20)10-5-6-14(13(7-10)19(21)22)23-12-4-2-3-11(8-12)15(16,17)18/h2-8H,1H3.
What are the key properties of 1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone has a molecular weight of 341.31 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone is sourced from PubChem (CID 2740603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).