4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde

C13H8FNO5S — CID 11023273

IUPAC4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde
SMILESO=Cc1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8FNO5S/c14-10-2-4-11(5-3-10)21(19,20)13-6-1-9(8-16)7-12(13)15(17)18/h1-8H
InChIKeyQXPZXNUIFCICHQ-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.38
Rot. Bonds4

About 4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde

4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde (PubChem CID 11023273) has the molecular formula C13H8FNO5S and a molecular weight of 309.27 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde
PubChem CID11023273
Molecular FormulaC13H8FNO5S
Molecular Weight309.27 g/mol
Exact Mass309.01
IUPAC Name4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde
SMILESO=Cc1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8FNO5S/c14-10-2-4-11(5-3-10)21(19,20)13-6-1-9(8-16)7-12(13)15(17)18/h1-8H
InChIKeyQXPZXNUIFCICHQ-UHFFFAOYSA-N
XLogP2.38
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.38
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 4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde (CID 11023273) is 4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde is O=Cc1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde?
The InChIKey is QXPZXNUIFCICHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO5S/c14-10-2-4-11(5-3-10)21(19,20)13-6-1-9(8-16)7-12(13)15(17)18/h1-8H.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde?
4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde has a molecular weight of 309.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-3-nitrobenzaldehyde is sourced from PubChem (CID 11023273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).