4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde

C20H13F2NO4S — CID 155462578

IUPAC4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde
SMILESO=Cc1ccc(Oc2cc(CSc3ccc(F)cc3F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H13F2NO4S/c21-15-4-8-20(17(22)10-15)28-12-14-3-7-18(23(25)26)19(9-14)27-16-5-1-13(11-24)2-6-16/h1-11H,12H2
InChIKeySKHJVLQRDRCCOB-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.77
Rot. Bonds7

About 4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde

4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde (PubChem CID 155462578) has the molecular formula C20H13F2NO4S and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde.

Molecular Properties

Compound Name4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde
PubChem CID155462578
Molecular FormulaC20H13F2NO4S
Molecular Weight401.39 g/mol
Exact Mass401.05
IUPAC Name4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde
SMILESO=Cc1ccc(Oc2cc(CSc3ccc(F)cc3F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H13F2NO4S/c21-15-4-8-20(17(22)10-15)28-12-14-3-7-18(23(25)26)19(9-14)27-16-5-1-13(11-24)2-6-16/h1-11H,12H2
InChIKeySKHJVLQRDRCCOB-UHFFFAOYSA-N
XLogP5.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.77
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-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde?
The IUPAC name of 4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde (CID 155462578) is 4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde.
What is the SMILES notation for 4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde?
The canonical SMILES for 4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde is O=Cc1ccc(Oc2cc(CSc3ccc(F)cc3F)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde?
The InChIKey is SKHJVLQRDRCCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NO4S/c21-15-4-8-20(17(22)10-15)28-12-14-3-7-18(23(25)26)19(9-14)27-16-5-1-13(11-24)2-6-16/h1-11H,12H2.
What are the key properties of 4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde?
4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde has a molecular weight of 401.39 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde is sourced from PubChem (CID 155462578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).