2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole

C8H5F2NO4S — CID 162410559

IUPAC2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole
SMILESCOc1cc2c(c([N+](=O)[O-])c1)OC(F)(F)S2
InChIInChI=1S/C8H5F2NO4S/c1-14-4-2-5(11(12)13)7-6(3-4)16-8(9,10)15-7/h2-3H,1H3
InChIKeyYIQLTVMDIOJZQV-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.64
Rot. Bonds2

About 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole

2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole (PubChem CID 162410559) has the molecular formula C8H5F2NO4S and a molecular weight of 249.19 g/mol. Its IUPAC name is 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole.

Molecular Properties

Compound Name2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole
PubChem CID162410559
Molecular FormulaC8H5F2NO4S
Molecular Weight249.19 g/mol
Exact Mass248.99
IUPAC Name2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole
SMILESCOc1cc2c(c([N+](=O)[O-])c1)OC(F)(F)S2
InChIInChI=1S/C8H5F2NO4S/c1-14-4-2-5(11(12)13)7-6(3-4)16-8(9,10)15-7/h2-3H,1H3
InChIKeyYIQLTVMDIOJZQV-UHFFFAOYSA-N
XLogP2.64
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole?
The IUPAC name of 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole (CID 162410559) is 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole.
What is the SMILES notation for 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole?
The canonical SMILES for 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole is COc1cc2c(c([N+](=O)[O-])c1)OC(F)(F)S2.
What is the InChIKey of 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole?
The InChIKey is YIQLTVMDIOJZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO4S/c1-14-4-2-5(11(12)13)7-6(3-4)16-8(9,10)15-7/h2-3H,1H3.
What are the key properties of 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole?
2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole has a molecular weight of 249.19 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole is sourced from PubChem (CID 162410559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).