3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde

C15H9ClF3NO6S — CID 123447828

IUPAC3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde
SMILESCS(=O)(=O)c1c(Oc2ccc(C(F)(F)F)cc2Cl)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C15H9ClF3NO6S/c1-27(24,25)14-9(7-21)11(20(22)23)3-5-13(14)26-12-4-2-8(6-10(12)16)15(17,18)19/h2-7H,1H3
InChIKeyFZTCWXJIMPXQIW-UHFFFAOYSA-N
MW423.75 g/mol
LogP4.28
Rot. Bonds5

About 3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde

3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde (PubChem CID 123447828) has the molecular formula C15H9ClF3NO6S and a molecular weight of 423.75 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde
PubChem CID123447828
Molecular FormulaC15H9ClF3NO6S
Molecular Weight423.75 g/mol
Exact Mass422.98
IUPAC Name3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde
SMILESCS(=O)(=O)c1c(Oc2ccc(C(F)(F)F)cc2Cl)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C15H9ClF3NO6S/c1-27(24,25)14-9(7-21)11(20(22)23)3-5-13(14)26-12-4-2-8(6-10(12)16)15(17,18)19/h2-7H,1H3
InChIKeyFZTCWXJIMPXQIW-UHFFFAOYSA-N
XLogP4.28
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.75
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-hydroxy-N'-methylsulfonyl-2-nitrobenzenecarboximidamide
CID 154043596
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
CID 151683093
CID 151683093
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
CID 88688505
CID 88688505
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde?
The IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde (CID 123447828) is 3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde.
What is the SMILES notation for 3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde?
The canonical SMILES for 3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde is CS(=O)(=O)c1c(Oc2ccc(C(F)(F)F)cc2Cl)ccc([N+](=O)[O-])c1C=O.
What is the InChIKey of 3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde?
The InChIKey is FZTCWXJIMPXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO6S/c1-27(24,25)14-9(7-21)11(20(22)23)3-5-13(14)26-12-4-2-8(6-10(12)16)15(17,18)19/h2-7H,1H3.
What are the key properties of 3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde?
3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde has a molecular weight of 423.75 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde is sourced from PubChem (CID 123447828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).