2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate

C28H29F4O5S- — CID 176604835

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1
InChIInChI=1S/C28H30F4O5S/c29-22-24(31)27(38(34,35)36)25(32)23(30)26(22)37-28(33)21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17/h13-17H,1-12H2,(H,34,35,36)/p-1
InChIKeyHYEHUQXSXIFKOG-UHFFFAOYSA-M
MW553.59 g/mol
LogP7.34
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate (PubChem CID 176604835) has the molecular formula C28H29F4O5S- and a molecular weight of 553.59 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate
PubChem CID176604835
Molecular FormulaC28H29F4O5S-
Molecular Weight553.59 g/mol
Exact Mass553.17
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1
InChIInChI=1S/C28H30F4O5S/c29-22-24(31)27(38(34,35)36)25(32)23(30)26(22)37-28(33)21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17/h13-17H,1-12H2,(H,34,35,36)/p-1
InChIKeyHYEHUQXSXIFKOG-UHFFFAOYSA-M
XLogP7.34
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 57.34
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
[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
4-[3,5-Di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89752645

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate (CID 176604835) is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate?
The InChIKey is HYEHUQXSXIFKOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30F4O5S/c29-22-24(31)27(38(34,35)36)25(32)23(30)26(22)37-28(33)21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17/h13-17H,1-12H2,(H,34,35,36)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate has a molecular weight of 553.59 g/mol, XLogP of 7.34, 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-tricyclopentylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 176604835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).