(2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate

C13H8F3NO5S — CID 59550483

IUPAC(2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(F)c1COS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C13H8F3NO5S/c14-9-3-2-6-12(17(18)19)8(9)7-22-23(20,21)13-10(15)4-1-5-11(13)16/h1-6H,7H2
InChIKeyAFDJMXVRRCPURU-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.92
Rot. Bonds5

About (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate

(2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate (PubChem CID 59550483) has the molecular formula C13H8F3NO5S and a molecular weight of 347.27 g/mol. Its IUPAC name is (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name(2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate
PubChem CID59550483
Molecular FormulaC13H8F3NO5S
Molecular Weight347.27 g/mol
Exact Mass347.01
IUPAC Name(2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(F)c1COS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C13H8F3NO5S/c14-9-3-2-6-12(17(18)19)8(9)7-22-23(20,21)13-10(15)4-1-5-11(13)16/h1-6H,7H2
InChIKeyAFDJMXVRRCPURU-UHFFFAOYSA-N
XLogP2.92
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.92
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate 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

(2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate
CID 22708913
(2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate
CID 20671192
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996
2-(3-chloropropyl)-1-fluoro-3-nitrobenzene
CID 118802068
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
benzyl (2,6-dinitrophenyl)methanesulfonate
CID 174459116
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
(2-nitrophenyl)methyl benzenesulfonate
CID 22556387
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
CID 2602590

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate?
The IUPAC name of (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate (CID 59550483) is (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate.
What is the SMILES notation for (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate?
The canonical SMILES for (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate is O=[N+]([O-])c1cccc(F)c1COS(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate?
The InChIKey is AFDJMXVRRCPURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO5S/c14-9-3-2-6-12(17(18)19)8(9)7-22-23(20,21)13-10(15)4-1-5-11(13)16/h1-6H,7H2.
What are the key properties of (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate?
(2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate has a molecular weight of 347.27 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 59550483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).