(2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate

C17H5F7N2O7S — CID 20671192

IUPAC(2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1COS(=O)(=O)c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C17H5F7N2O7S/c18-10-8-9(12(20)14(22)13(10)21)17(16(24)15(23)11(8)19)34(31,32)33-4-5-6(25(27)28)2-1-3-7(5)26(29)30/h1-3H,4H2
InChIKeyLPWJGNDZPWDHHJ-UHFFFAOYSA-N
MW514.29 g/mol
LogP4.54
Rot. Bonds6

About (2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate

(2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate (PubChem CID 20671192) has the molecular formula C17H5F7N2O7S and a molecular weight of 514.29 g/mol. Its IUPAC name is (2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate.

Molecular Properties

Compound Name(2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate
PubChem CID20671192
Molecular FormulaC17H5F7N2O7S
Molecular Weight514.29 g/mol
Exact Mass513.97
IUPAC Name(2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1COS(=O)(=O)c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C17H5F7N2O7S/c18-10-8-9(12(20)14(22)13(10)21)17(16(24)15(23)11(8)19)34(31,32)33-4-5-6(25(27)28)2-1-3-7(5)26(29)30/h1-3H,4H2
InChIKeyLPWJGNDZPWDHHJ-UHFFFAOYSA-N
XLogP4.54
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.29
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of (2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate?
The IUPAC name of (2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate (CID 20671192) is (2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate.
What is the SMILES notation for (2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate?
The canonical SMILES for (2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate is O=[N+]([O-])c1cccc([N+](=O)[O-])c1COS(=O)(=O)c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of (2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate?
The InChIKey is LPWJGNDZPWDHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H5F7N2O7S/c18-10-8-9(12(20)14(22)13(10)21)17(16(24)15(23)11(8)19)34(31,32)33-4-5-6(25(27)28)2-1-3-7(5)26(29)30/h1-3H,4H2.
What are the key properties of (2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate?
(2,6-dinitrophenyl)methyl 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate has a molecular weight of 514.29 g/mol, XLogP of 4.54, 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 2,3,4,5,6,7,8-heptafluoronaphthalene-1-sulfonate is sourced from PubChem (CID 20671192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).