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

C25H23F4O5S- — CID 176603189

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCC2)cc(C2CCC2)cc1C1CCC1
InChIInChI=1S/C25H24F4O5S/c26-19-21(28)24(35(31,32)33)22(29)20(27)23(19)34-25(30)18-16(13-6-2-7-13)10-15(12-4-1-5-12)11-17(18)14-8-3-9-14/h10-14H,1-9H2,(H,31,32,33)/p-1
InChIKeyPPNKYOKQQROCPU-UHFFFAOYSA-M
MW511.51 g/mol
LogP6.17
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate (PubChem CID 176603189) has the molecular formula C25H23F4O5S- and a molecular weight of 511.51 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate
PubChem CID176603189
Molecular FormulaC25H23F4O5S-
Molecular Weight511.51 g/mol
Exact Mass511.12
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCC2)cc(C2CCC2)cc1C1CCC1
InChIInChI=1S/C25H24F4O5S/c26-19-21(28)24(35(31,32)33)22(29)20(27)23(19)34-25(30)18-16(13-6-2-7-13)10-15(12-4-1-5-12)11-17(18)14-8-3-9-14/h10-14H,1-9H2,(H,31,32,33)/p-1
InChIKeyPPNKYOKQQROCPU-UHFFFAOYSA-M
XLogP6.17
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 56.17
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

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
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate
CID 58708806
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
CID 58755970
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate
CID 58755992
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
CID 58756009
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
CID 59787724
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065413
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate
CID 87065417
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065422
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate (CID 176603189) is 2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCC2)cc(C2CCC2)cc1C1CCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate?
The InChIKey is PPNKYOKQQROCPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24F4O5S/c26-19-21(28)24(35(31,32)33)22(29)20(27)23(19)34-25(30)18-16(13-6-2-7-13)10-15(12-4-1-5-12)11-17(18)14-8-3-9-14/h10-14H,1-9H2,(H,31,32,33)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate has a molecular weight of 511.51 g/mol, XLogP of 6.17, 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(cyclobutyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176603189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).