3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde

C14H10FNO3S — CID 115981442

IUPAC3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10FNO3S/c15-12-4-11(5-13(7-12)16(18)19)9-20-14-3-1-2-10(6-14)8-17/h1-8H,9H2
InChIKeyYOKRVXLOERPAJY-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.84
Rot. Bonds5

About 3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde

3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde (PubChem CID 115981442) has the molecular formula C14H10FNO3S and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde
PubChem CID115981442
Molecular FormulaC14H10FNO3S
Molecular Weight291.30 g/mol
Exact Mass291.04
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10FNO3S/c15-12-4-11(5-13(7-12)16(18)19)9-20-14-3-1-2-10(6-14)8-17/h1-8H,9H2
InChIKeyYOKRVXLOERPAJY-UHFFFAOYSA-N
XLogP3.84
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.84
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

3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzaldehyde
CID 107689434
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66353241
3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
CID 115980677
2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline
CID 115980672
CID 175409039
CID 175409039
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66356398
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde
CID 19744505
2-[(3-fluoro-5-nitrophenyl)methoxy]benzaldehyde
CID 115980639
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
CID 112649215
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde (CID 115981442) is 3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde is O=Cc1cccc(SCc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde?
The InChIKey is YOKRVXLOERPAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO3S/c15-12-4-11(5-13(7-12)16(18)19)9-20-14-3-1-2-10(6-14)8-17/h1-8H,9H2.
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde?
3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde has a molecular weight of 291.30 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 115981442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).