3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan

C11H7F2N3O3S — CID 158860885

IUPAC3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan
SMILES[N-]=[N+]=Nc1c(F)ccc(CS(=O)(=O)c2ccoc2)c1F
InChIInChI=1S/C11H7F2N3O3S/c12-9-2-1-7(10(13)11(9)15-16-14)6-20(17,18)8-3-4-19-5-8/h1-5H,6H2
InChIKeyJAQGEGSCHSTLFY-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.47
Rot. Bonds4

About 3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan

3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan (PubChem CID 158860885) has the molecular formula C11H7F2N3O3S and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan.

Molecular Properties

Compound Name3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan
PubChem CID158860885
Molecular FormulaC11H7F2N3O3S
Molecular Weight299.26 g/mol
Exact Mass299.02
IUPAC Name3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan
SMILES[N-]=[N+]=Nc1c(F)ccc(CS(=O)(=O)c2ccoc2)c1F
InChIInChI=1S/C11H7F2N3O3S/c12-9-2-1-7(10(13)11(9)15-16-14)6-20(17,18)8-3-4-19-5-8/h1-5H,6H2
InChIKeyJAQGEGSCHSTLFY-UHFFFAOYSA-N
XLogP3.47
TPSA96.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan?
The IUPAC name of 3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan (CID 158860885) is 3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan.
What is the SMILES notation for 3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan?
The canonical SMILES for 3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan is [N-]=[N+]=Nc1c(F)ccc(CS(=O)(=O)c2ccoc2)c1F.
What is the InChIKey of 3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan?
The InChIKey is JAQGEGSCHSTLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O3S/c12-9-2-1-7(10(13)11(9)15-16-14)6-20(17,18)8-3-4-19-5-8/h1-5H,6H2.
What are the key properties of 3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan?
3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan has a molecular weight of 299.26 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-azido-2,4-difluorophenyl)methylsulfonyl]furan is sourced from PubChem (CID 158860885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).