(2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate

C13H5F5N2O7S — CID 22708913

IUPAC(2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1COS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H5F5N2O7S/c14-8-9(15)11(17)13(12(18)10(8)16)28(25,26)27-4-5-6(19(21)22)2-1-3-7(5)20(23)24/h1-3H,4H2
InChIKeyJAUBOYSXRVPBJW-UHFFFAOYSA-N
MW428.25 g/mol
LogP3.10
Rot. Bonds6

About (2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate

(2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 22708913) has the molecular formula C13H5F5N2O7S and a molecular weight of 428.25 g/mol. Its IUPAC name is (2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID22708913
Molecular FormulaC13H5F5N2O7S
Molecular Weight428.25 g/mol
Exact Mass427.97
IUPAC Name(2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1COS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H5F5N2O7S/c14-8-9(15)11(17)13(12(18)10(8)16)28(25,26)27-4-5-6(19(21)22)2-1-3-7(5)20(23)24/h1-3H,4H2
InChIKeyJAUBOYSXRVPBJW-UHFFFAOYSA-N
XLogP3.10
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate
CID 20671192
(2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate
CID 59550483
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
benzyl (2,6-dinitrophenyl)methanesulfonate
CID 174459116
(2,6-dinitrophenyl)methoxy-tris(4-fluorophenyl)silane
CID 22168290
(2-nitrophenyl)methyl benzenesulfonate
CID 22556387
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
[bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 141235210
2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
CID 19771317
1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene
CID 57281287
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996

Frequently Asked Questions

What is the IUPAC name of (2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate (CID 22708913) is (2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate is O=[N+]([O-])c1cccc([N+](=O)[O-])c1COS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is JAUBOYSXRVPBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F5N2O7S/c14-8-9(15)11(17)13(12(18)10(8)16)28(25,26)27-4-5-6(19(21)22)2-1-3-7(5)20(23)24/h1-3H,4H2.
What are the key properties of (2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate?
(2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 428.25 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 22708913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).