3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde

C15H10F3NO4S — CID 71420768

IUPAC3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2ccc(SC(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)24-12-4-1-10(2-5-12)9-23-14-6-3-11(8-20)7-13(14)19(21)22/h1-8H,9H2
InChIKeyDUCCJHRWDRCXOJ-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.60
Rot. Bonds6

About 3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde

3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde (PubChem CID 71420768) has the molecular formula C15H10F3NO4S and a molecular weight of 357.31 g/mol. Its IUPAC name is 3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde
PubChem CID71420768
Molecular FormulaC15H10F3NO4S
Molecular Weight357.31 g/mol
Exact Mass357.03
IUPAC Name3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2ccc(SC(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)24-12-4-1-10(2-5-12)9-23-14-6-3-11(8-20)7-13(14)19(21)22/h1-8H,9H2
InChIKeyDUCCJHRWDRCXOJ-UHFFFAOYSA-N
XLogP4.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde?
The IUPAC name of 3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde (CID 71420768) is 3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde is O=Cc1ccc(OCc2ccc(SC(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde?
The InChIKey is DUCCJHRWDRCXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4S/c16-15(17,18)24-12-4-1-10(2-5-12)9-23-14-6-3-11(8-20)7-13(14)19(21)22/h1-8H,9H2.
What are the key properties of 3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde?
3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde has a molecular weight of 357.31 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 71420768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).