(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate

C12H4F5NO5S — CID 172838791

IUPAC(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)24(21,22)23-6-3-1-5(2-4-6)18(19)20/h1-4H
InChIKeyWNBCLADKVWURLT-UHFFFAOYSA-N
MW369.22 g/mol
LogP3.06
Rot. Bonds4

About (4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate

(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 172838791) has the molecular formula C12H4F5NO5S and a molecular weight of 369.22 g/mol. Its IUPAC name is (4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID172838791
Molecular FormulaC12H4F5NO5S
Molecular Weight369.22 g/mol
Exact Mass368.97
IUPAC Name(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)24(21,22)23-6-3-1-5(2-4-6)18(19)20/h1-4H
InChIKeyWNBCLADKVWURLT-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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Related Compounds

(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 173069834
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene
CID 90992446
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938033
bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate
CID 87388344
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate (CID 172838791) is (4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate is O=[N+]([O-])c1ccc(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is WNBCLADKVWURLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)24(21,22)23-6-3-1-5(2-4-6)18(19)20/h1-4H.
What are the key properties of (4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate 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 (4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 172838791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).