[bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C18H8F5IN2O7S — CID 141235210

IUPAC[bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(I(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H8F5IN2O7S/c19-13-14(20)16(22)18(17(23)15(13)21)34(31,32)33-24(9-3-1-5-11(7-9)25(27)28)10-4-2-6-12(8-10)26(29)30/h1-8H
InChIKeyGDTHJLGFZIHSKD-UHFFFAOYSA-N
MW618.23 g/mol
LogP5.06
Rot. Bonds7

About [bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 141235210) has the molecular formula C18H8F5IN2O7S and a molecular weight of 618.23 g/mol. Its IUPAC name is [bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID141235210
Molecular FormulaC18H8F5IN2O7S
Molecular Weight618.23 g/mol
Exact Mass617.90
IUPAC Name[bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(I(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H8F5IN2O7S/c19-13-14(20)16(22)18(17(23)15(13)21)34(31,32)33-24(9-3-1-5-11(7-9)25(27)28)10-4-2-6-12(8-10)26(29)30/h1-8H
InChIKeyGDTHJLGFZIHSKD-UHFFFAOYSA-N
XLogP5.06
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.23
LogP ≤ 55.06
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
[(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
CID 11569105
CID 174796132
CID 174796132
1-methyl-3-nitrobenzene
CID 7422
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
silver 3-nitrobenzenesulfonate
CID 139842266
azane;1-methyl-3-nitrobenzene
CID 174504430
1-methyl-3-nitrobenzene chloride
CID 20509973
3-nitrobenzenesulfonic acid
CID 7387
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089

Frequently Asked Questions

What is the IUPAC name of [bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 141235210) is [bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is O=[N+]([O-])c1cccc(I(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is GDTHJLGFZIHSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F5IN2O7S/c19-13-14(20)16(22)18(17(23)15(13)21)34(31,32)33-24(9-3-1-5-11(7-9)25(27)28)10-4-2-6-12(8-10)26(29)30/h1-8H.
What are the key properties of [bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 618.23 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(3-nitrophenyl)-λ3-iodanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 141235210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).