2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate

C22H23F4O5S- — CID 176605266

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)C)c1
InChIInChI=1S/C22H24F4O5S/c1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)22(27)31-20-16(23)18(25)21(32(28,29)30)19(26)17(20)24/h7-11H,1-6H3,(H,28,29,30)/p-1
InChIKeyNIQPBUOYQPCTDU-UHFFFAOYSA-M
MW475.48 g/mol
LogP5.74
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate (PubChem CID 176605266) has the molecular formula C22H23F4O5S- and a molecular weight of 475.48 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
PubChem CID176605266
Molecular FormulaC22H23F4O5S-
Molecular Weight475.48 g/mol
Exact Mass475.12
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)C)c1
InChIInChI=1S/C22H24F4O5S/c1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)22(27)31-20-16(23)18(25)21(32(28,29)30)19(26)17(20)24/h7-11H,1-6H3,(H,28,29,30)/p-1
InChIKeyNIQPBUOYQPCTDU-UHFFFAOYSA-M
XLogP5.74
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5-Trimethylphenol, pentafluorobenzoyl ester
CID 91750216
2,3,6-Trimethylphenol, pentafluorobenzoyl ester
CID 91750217
Bis(2,3,4,5,6-pentafluorophenyl) 2,5-dimethylbenzene-1,4-dicarboxylate
CID 11060441
Bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate
CID 11762969
(2,3,4,5,6-Pentafluorophenyl) 3,4-dimethylbenzoate
CID 12071419
(3,4,5-Trimethylphenyl) 2,6-difluoro-4-methylbenzoate
CID 20683318
(2,3,4,5,6-Pentafluorophenyl) 5-methyl-2-propylbenzoate
CID 23586654
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 45279924
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 4-propylbenzoate
CID 53657676
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-propylbenzoate
CID 53683981
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-heptylbenzoate
CID 53935788
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-hexylbenzoate
CID 53957126

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate (CID 176605266) is 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate is CC(C)c1cc(C(C)C)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)C)c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is NIQPBUOYQPCTDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24F4O5S/c1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)22(27)31-20-16(23)18(25)21(32(28,29)30)19(26)17(20)24/h7-11H,1-6H3,(H,28,29,30)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 475.48 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176605266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).