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

C33H33F4O7S- — CID 176604939

IUPAC4-[2,5-bis(3-hydroxy-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(O)(C4)C2)C3)ccc1C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C33H34F4O7S/c34-23-25(36)28(45(41,42)43)26(37)24(35)27(23)44-29(38)21-5-20(30-6-16-3-17(7-30)11-32(39,10-16)14-30)1-2-22(21)31-8-18-4-19(9-31)13-33(40,12-18)15-31/h1-2,5,16-19,39-40H,3-4,6-15H2,(H,41,42,43)/p-1
InChIKeyHQMBRKPRTOHNSG-UHFFFAOYSA-M
MW649.68 g/mol
LogP5.53
Rot. Bonds5

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

4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176604939) has the molecular formula C33H33F4O7S- and a molecular weight of 649.68 g/mol. Its IUPAC name is 4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176604939
Molecular FormulaC33H33F4O7S-
Molecular Weight649.68 g/mol
Exact Mass649.19
IUPAC Name4-[2,5-bis(3-hydroxy-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(O)(C4)C2)C3)ccc1C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C33H34F4O7S/c34-23-25(36)28(45(41,42)43)26(37)24(35)27(23)44-29(38)21-5-20(30-6-16-3-17(7-30)11-32(39,10-16)14-30)1-2-22(21)31-8-18-4-19(9-31)13-33(40,12-18)15-31/h1-2,5,16-19,39-40H,3-4,6-15H2,(H,41,42,43)/p-1
InChIKeyHQMBRKPRTOHNSG-UHFFFAOYSA-M
XLogP5.53
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.68
LogP ≤ 55.53
H-Bond Donors ≤ 52
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-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
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 149422444
4-[3-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471594
2,3,5,6-Tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
CID 153471657
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
CID 153471671
1-[4-[4-(3-Tert-butylphenoxy)phenyl]sulfonylphenoxy]-3-propan-2-ylbenzene;1-(4-tert-butylphenoxy)-4-[2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]benzene;3,5-di(propan-2-yl)benzoic acid;5-[(3-formyloxy-4-propan-2-ylphenyl)methyl]-2-propan-2-ylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol;4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenol
CID 160251182
3,5-Di(propan-2-yl)benzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol;4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenol;methane;[5-[(3-methyl-4-propan-2-ylphenyl)methyl]-2-propan-2-ylphenyl] formate;1-propan-2-yl-4-[4-[2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-propan-2-yl-3-[4-[4-(3-propan-2-ylphenoxy)phenyl]sulfonylphenoxy]benzene
CID 161955552
2,3,5,6-Tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate
CID 176602932

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176604939) is 4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[2,5-bis(3-hydroxy-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(O)(C4)C2)C3)ccc1C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is HQMBRKPRTOHNSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34F4O7S/c34-23-25(36)28(45(41,42)43)26(37)24(35)27(23)44-29(38)21-5-20(30-6-16-3-17(7-30)11-32(39,10-16)14-30)1-2-22(21)31-8-18-4-19(9-31)13-33(40,12-18)15-31/h1-2,5,16-19,39-40H,3-4,6-15H2,(H,41,42,43)/p-1.
What are the key properties of 4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 649.68 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(3-hydroxy-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176604939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).