methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate

C20H10F5NO6S — CID 167920096

IUPACmethyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc2c1Oc1ccccc1O2
InChIInChI=1S/C20H10F5NO6S/c1-30-20(27)9-6-8(7-12-18(9)32-11-5-3-2-4-10(11)31-12)26-33(28,29)19-16(24)14(22)13(21)15(23)17(19)25/h2-7,26H,1H3
InChIKeyGTHVFQOVNPNGFF-UHFFFAOYSA-N
MW487.36 g/mol
LogP4.87
Rot. Bonds4

About methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate

methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate (PubChem CID 167920096) has the molecular formula C20H10F5NO6S and a molecular weight of 487.36 g/mol. Its IUPAC name is methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate
PubChem CID167920096
Molecular FormulaC20H10F5NO6S
Molecular Weight487.36 g/mol
Exact Mass487.01
IUPAC Namemethyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc2c1Oc1ccccc1O2
InChIInChI=1S/C20H10F5NO6S/c1-30-20(27)9-6-8(7-12-18(9)32-11-5-3-2-4-10(11)31-12)26-33(28,29)19-16(24)14(22)13(21)15(23)17(19)25/h2-7,26H,1H3
InChIKeyGTHVFQOVNPNGFF-UHFFFAOYSA-N
XLogP4.87
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate
CID 166338428
methyl 2-[(3,5-difluorophenyl)sulfamoyl]benzoate
CID 71900680
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate
CID 168539399
3-(furan-3-ylsulfonylamino)dibenzo-p-dioxin-1-carboxylic acid
CID 167982983
methyl 5-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate
CID 33490699
methyl 2-[(3,4-difluorophenyl)sulfamoyl]benzoate
CID 8500923
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide
CID 20703904
methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate
CID 169354391
methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate
CID 167925604
methyl 2-chloro-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 40727014
methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
CID 51121376

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate?
The IUPAC name of methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate (CID 167920096) is methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate.
What is the SMILES notation for methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate?
The canonical SMILES for methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate is COC(=O)c1cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc2c1Oc1ccccc1O2.
What is the InChIKey of methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate?
The InChIKey is GTHVFQOVNPNGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F5NO6S/c1-30-20(27)9-6-8(7-12-18(9)32-11-5-3-2-4-10(11)31-12)26-33(28,29)19-16(24)14(22)13(21)15(23)17(19)25/h2-7,26H,1H3.
What are the key properties of methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate?
methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate has a molecular weight of 487.36 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate is sourced from PubChem (CID 167920096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).