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'}

Analyze 2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436
7-chloro-3-methoxy-1-nitro-10H-phenothiazine
CID 71403880
1-iodo-5-methoxy-2-methyl-3-nitrobenzene
CID 130090732
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
1,5-dimethoxy-3-nitro-2-[(E)-2-nitroethenyl]benzene
CID 1421523
2,6-diamino-4-methoxyphenol;4-methoxy-2,6-dinitrophenol
CID 159513130
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 129411470
2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
CID 171007807
2-fluoro-5-methoxy-1-nitro-3-phenylbenzene
CID 91554743
2-azido-1-bromo-5-methoxy-3-nitrobenzene
CID 169324865

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).