4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C33H33F4O5S- — CID 176604810

IUPAC4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(C23CC4CC(CC(C4)C2)C3)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H34F4O5S/c34-25-27(36)30(43(39,40)41)28(37)26(35)29(25)42-31(38)23-9-22(32-10-16-3-17(11-32)5-18(4-16)12-32)1-2-24(23)33-13-19-6-20(14-33)8-21(7-19)15-33/h1-2,9,16-21H,3-8,10-15H2,(H,39,40,41)/p-1
InChIKeyDCDCKPVLBAYRMA-UHFFFAOYSA-M
MW617.68 g/mol
LogP7.30
Rot. Bonds5

About 4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176604810) has the molecular formula C33H33F4O5S- and a molecular weight of 617.68 g/mol. Its IUPAC name is 4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176604810
Molecular FormulaC33H33F4O5S-
Molecular Weight617.68 g/mol
Exact Mass617.20
IUPAC Name4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(C23CC4CC(CC(C4)C2)C3)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H34F4O5S/c34-25-27(36)30(43(39,40)41)28(37)26(35)29(25)42-31(38)23-9-22(32-10-16-3-17(11-32)5-18(4-16)12-32)1-2-24(23)33-13-19-6-20(14-33)8-21(7-19)15-33/h1-2,9,16-21H,3-8,10-15H2,(H,39,40,41)/p-1
InChIKeyDCDCKPVLBAYRMA-UHFFFAOYSA-M
XLogP7.30
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 57.30
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
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]benzenesulfonic acid
CID 58795305
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58876495
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]benzenesulfonic acid
CID 59816939
[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
Bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate
CID 118459042
[4-[4-[2-[4-[4-[4-[4-[2-[4-[4-(2,5-Dimethylbenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone
CID 118474105

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176604810) is 4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(C23CC4CC(CC(C4)C2)C3)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is DCDCKPVLBAYRMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34F4O5S/c34-25-27(36)30(43(39,40)41)28(37)26(35)29(25)42-31(38)23-9-22(32-10-16-3-17(11-32)5-18(4-16)12-32)1-2-24(23)33-13-19-6-20(14-33)8-21(7-19)15-33/h1-2,9,16-21H,3-8,10-15H2,(H,39,40,41)/p-1.
What are the key properties of 4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 617.68 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176604810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).