5-(benzenesulfinyl)-2-nitrobenzaldehyde

C13H9NO4S — CID 141138057

IUPAC5-(benzenesulfinyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(S(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO4S/c15-9-10-8-12(6-7-13(10)14(16)17)19(18)11-4-2-1-3-5-11/h1-9H
InChIKeyJACPGHZLKLFQTP-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.57
Rot. Bonds4

About 5-(benzenesulfinyl)-2-nitrobenzaldehyde

5-(benzenesulfinyl)-2-nitrobenzaldehyde (PubChem CID 141138057) has the molecular formula C13H9NO4S and a molecular weight of 275.29 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(benzenesulfinyl)-2-nitrobenzaldehyde
PubChem CID141138057
Molecular FormulaC13H9NO4S
Molecular Weight275.29 g/mol
Exact Mass275.03
IUPAC Name5-(benzenesulfinyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(S(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO4S/c15-9-10-8-12(6-7-13(10)14(16)17)19(18)11-4-2-1-3-5-11/h1-9H
InChIKeyJACPGHZLKLFQTP-UHFFFAOYSA-N
XLogP2.57
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.57
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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Related Compounds

1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
sodium 2-nitrobenzaldehyde
CID 23669302
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
3-nitronaphthalene-2-carbaldehyde
CID 12069028
ethane;2-nitrobenzaldehyde
CID 91029364
1-(benzenesulfinyl)-4-[4-[4-(benzenesulfinyl)phenyl]sulfinylphenyl]sulfinylbenzene
CID 102303456
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203
2-nitro-5-(4-nitrophenyl)benzaldehyde
CID 178001755
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
4-hydroxy-2,5-dinitrobenzaldehyde
CID 118176049
5-(3,5-dichlorophenyl)-2-nitrobenzaldehyde
CID 176548411
ethanol;2-nitrobenzaldehyde
CID 175129011

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-2-nitrobenzaldehyde?
The IUPAC name of 5-(benzenesulfinyl)-2-nitrobenzaldehyde (CID 141138057) is 5-(benzenesulfinyl)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(benzenesulfinyl)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(benzenesulfinyl)-2-nitrobenzaldehyde is O=Cc1cc(S(=O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(benzenesulfinyl)-2-nitrobenzaldehyde?
The InChIKey is JACPGHZLKLFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4S/c15-9-10-8-12(6-7-13(10)14(16)17)19(18)11-4-2-1-3-5-11/h1-9H.
What are the key properties of 5-(benzenesulfinyl)-2-nitrobenzaldehyde?
5-(benzenesulfinyl)-2-nitrobenzaldehyde has a molecular weight of 275.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-2-nitrobenzaldehyde is sourced from PubChem (CID 141138057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).