(2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate

C12H4F5NO5S — CID 2783096

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)23-24(21,22)6-3-1-5(2-4-6)18(19)20/h1-4H
InChIKeyDQKVZFMQPLLPMR-UHFFFAOYSA-N
MW369.22 g/mol
LogP3.06
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate

(2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate (PubChem CID 2783096) has the molecular formula C12H4F5NO5S and a molecular weight of 369.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate
PubChem CID2783096
Molecular FormulaC12H4F5NO5S
Molecular Weight369.22 g/mol
Exact Mass368.97
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)23-24(21,22)6-3-1-5(2-4-6)18(19)20/h1-4H
InChIKeyDQKVZFMQPLLPMR-UHFFFAOYSA-N
XLogP3.06
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate (CID 2783096) is (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate?
The InChIKey is DQKVZFMQPLLPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)23-24(21,22)6-3-1-5(2-4-6)18(19)20/h1-4H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate has a molecular weight of 369.22 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate is sourced from PubChem (CID 2783096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).