5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde

C17H11NO4S — CID 169331909

IUPAC5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc(Sc3ccccc3)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C17H11NO4S/c19-11-12-6-9-17(22-12)15-10-14(7-8-16(15)18(20)21)23-13-4-2-1-3-5-13/h1-11H
InChIKeyNBYQIOSYMPRRAU-UHFFFAOYSA-N
MW325.35 g/mol
LogP4.82
Rot. Bonds5

About 5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde

5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde (PubChem CID 169331909) has the molecular formula C17H11NO4S and a molecular weight of 325.35 g/mol. Its IUPAC name is 5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde
PubChem CID169331909
Molecular FormulaC17H11NO4S
Molecular Weight325.35 g/mol
Exact Mass325.04
IUPAC Name5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc(Sc3ccccc3)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C17H11NO4S/c19-11-12-6-9-17(22-12)15-10-14(7-8-16(15)18(20)21)23-13-4-2-1-3-5-13/h1-11H
InChIKeyNBYQIOSYMPRRAU-UHFFFAOYSA-N
XLogP4.82
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 54.82
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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Related Compounds

5-(5-ethoxy-2-nitrophenyl)furan-2-carbaldehyde
CID 169332012
5-(2,4-dimethyl-5-nitrophenyl)furan-2-carbaldehyde
CID 3470512
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
5-(5-chloro-2-hydroxy-3-nitrophenyl)furan-2-carbaldehyde
CID 169331889
5-(2-bromo-4-fluoro-5-nitrophenyl)furan-2-carbaldehyde
CID 169333305
5-(2-hydroxy-5-methyl-3-nitrophenyl)furan-2-carbaldehyde
CID 169334795
5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde
CID 169332956
2-(5-formylfuran-2-yl)-5-nitrobenzonitrile
CID 169331692
2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile
CID 11011052
2-azido-1-nitro-4-phenylsulfanylbenzene
CID 169324784
ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 169333675

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde?
The IUPAC name of 5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde (CID 169331909) is 5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde is O=Cc1ccc(-c2cc(Sc3ccccc3)ccc2[N+](=O)[O-])o1.
What is the InChIKey of 5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde?
The InChIKey is NBYQIOSYMPRRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4S/c19-11-12-6-9-17(22-12)15-10-14(7-8-16(15)18(20)21)23-13-4-2-1-3-5-13/h1-11H.
What are the key properties of 5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde?
5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde has a molecular weight of 325.35 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitro-5-phenylsulfanylphenyl)furan-2-carbaldehyde is sourced from PubChem (CID 169331909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).