2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate

C28H35F4O5S- — CID 176603443

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCCC(C)(C)c1cc(C(C)(C)CC)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)(C)CC)c1
InChIInChI=1S/C28H36F4O5S/c1-10-26(4,5)15-13-16(27(6,7)11-2)18(17(14-15)28(8,9)12-3)25(33)37-23-19(29)21(31)24(38(34,35)36)22(32)20(23)30/h13-14H,10-12H2,1-9H3,(H,34,35,36)/p-1
InChIKeyFNOHUWYVGKTGNK-UHFFFAOYSA-M
MW559.64 g/mol
LogP7.43
Rot. Bonds9

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate (PubChem CID 176603443) has the molecular formula C28H35F4O5S- and a molecular weight of 559.64 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate
PubChem CID176603443
Molecular FormulaC28H35F4O5S-
Molecular Weight559.64 g/mol
Exact Mass559.21
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCCC(C)(C)c1cc(C(C)(C)CC)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)(C)CC)c1
InChIInChI=1S/C28H36F4O5S/c1-10-26(4,5)15-13-16(27(6,7)11-2)18(17(14-15)28(8,9)12-3)25(33)37-23-19(29)21(31)24(38(34,35)36)22(32)20(23)30/h13-14H,10-12H2,1-9H3,(H,34,35,36)/p-1
InChIKeyFNOHUWYVGKTGNK-UHFFFAOYSA-M
XLogP7.43
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 57.43
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

Bis(2,3,4,5,6-pentafluorophenyl) 2,5-dimethylbenzene-1,4-dicarboxylate
CID 11060441
phenyl 3-ethyl-4-[(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate
CID 20273341
[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
Phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate
CID 54001558
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-octylbenzoate
CID 54095696
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-pentylbenzoate
CID 54191454
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-butylbenzoate
CID 54539156
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-(4-methylcyclohexyl)benzoate
CID 57676157
4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate (CID 176603443) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate is CCC(C)(C)c1cc(C(C)(C)CC)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)(C)CC)c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is FNOHUWYVGKTGNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36F4O5S/c1-10-26(4,5)15-13-16(27(6,7)11-2)18(17(14-15)28(8,9)12-3)25(33)37-23-19(29)21(31)24(38(34,35)36)22(32)20(23)30/h13-14H,10-12H2,1-9H3,(H,34,35,36)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 559.64 g/mol, XLogP of 7.43, 9 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-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176603443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).