3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde

C14H8F3NO3S — CID 2782964

IUPAC3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)10-2-1-3-11(7-10)22-13-5-4-9(8-19)6-12(13)18(20)21/h1-8H
InChIKeyZLWIWPAQMKICRR-UHFFFAOYSA-N
MW327.28 g/mol
LogP4.58
Rot. Bonds4

About 3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde

3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde (PubChem CID 2782964) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
PubChem CID2782964
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Name3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)10-2-1-3-11(7-10)22-13-5-4-9(8-19)6-12(13)18(20)21/h1-8H
InChIKeyZLWIWPAQMKICRR-UHFFFAOYSA-N
XLogP4.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
The IUPAC name of 3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde (CID 2782964) is 3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde.
What is the SMILES notation for 3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
The canonical SMILES for 3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde is O=Cc1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
The InChIKey is ZLWIWPAQMKICRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c15-14(16,17)10-2-1-3-11(7-10)22-13-5-4-9(8-19)6-12(13)18(20)21/h1-8H.
What are the key properties of 3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde has a molecular weight of 327.28 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[3-(trifluoromethyl)phenyl]sulfanylbenzaldehyde is sourced from PubChem (CID 2782964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).