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

C33H29F4O7S- — CID 176603591

IUPAC4-[2,5-bis(4-oxo-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(C2)C(=O)C(C4)C3)ccc1C12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C33H30F4O7S/c34-23-25(36)30(45(41,42)43)26(37)24(35)29(23)44-31(40)21-7-20(32-8-14-3-16(10-32)27(38)17(4-14)11-32)1-2-22(21)33-9-15-5-18(12-33)28(39)19(6-15)13-33/h1-2,7,14-19H,3-6,8-13H2,(H,41,42,43)/p-1
InChIKeyYLYWBZAXMDMWCJ-UHFFFAOYSA-M
MW645.65 g/mol
LogP5.66
Rot. Bonds5

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

4-[2,5-bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176603591) has the molecular formula C33H29F4O7S- and a molecular weight of 645.65 g/mol. Its IUPAC name is 4-[2,5-bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[2,5-bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176603591
Molecular FormulaC33H29F4O7S-
Molecular Weight645.65 g/mol
Exact Mass645.16
IUPAC Name4-[2,5-bis(4-oxo-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(C2)C(=O)C(C4)C3)ccc1C12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C33H30F4O7S/c34-23-25(36)30(45(41,42)43)26(37)24(35)29(23)44-31(40)21-7-20(32-8-14-3-16(10-32)27(38)17(4-14)11-32)1-2-22(21)33-9-15-5-18(12-33)28(39)19(6-15)13-33/h1-2,7,14-19H,3-6,8-13H2,(H,41,42,43)/p-1
InChIKeyYLYWBZAXMDMWCJ-UHFFFAOYSA-M
XLogP5.66
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.65
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
3-[2-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid
CID 59755403
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
[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(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[2,5-bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176603591) is 4-[2,5-bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[2,5-bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[2,5-bis(4-oxo-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(C2)C(=O)C(C4)C3)ccc1C12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 4-[2,5-bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is YLYWBZAXMDMWCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H30F4O7S/c34-23-25(36)30(45(41,42)43)26(37)24(35)29(23)44-31(40)21-7-20(32-8-14-3-16(10-32)27(38)17(4-14)11-32)1-2-22(21)33-9-15-5-18(12-33)28(39)19(6-15)13-33/h1-2,7,14-19H,3-6,8-13H2,(H,41,42,43)/p-1.
What are the key properties of 4-[2,5-bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[2,5-bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 645.65 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176603591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).