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

C43H41F4O8S- — CID 176603852

IUPAC2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C23CC4CC(C2)C(=O)C(C4)C3)cc(C23CC4CC(CC(C4)C2=O)C3)cc1C12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C43H42F4O8S/c44-31-33(46)38(56(52,53)54)34(47)32(45)37(31)55-40(51)30-28(41-10-20-4-23(14-41)35(48)24(5-20)15-41)8-27(43-12-18-1-19(13-43)3-22(2-18)39(43)50)9-29(30)42-11-21-6-25(16-42)36(49)26(7-21)17-42/h8-9,18-26H,1-7,10-17H2,(H,52,53,54)/p-1
InChIKeyCCTWVBIMDVIAEZ-UHFFFAOYSA-M
MW793.85 g/mol
LogP7.31
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate (PubChem CID 176603852) has the molecular formula C43H41F4O8S- and a molecular weight of 793.85 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate
PubChem CID176603852
Molecular FormulaC43H41F4O8S-
Molecular Weight793.85 g/mol
Exact Mass793.25
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C23CC4CC(C2)C(=O)C(C4)C3)cc(C23CC4CC(CC(C4)C2=O)C3)cc1C12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C43H42F4O8S/c44-31-33(46)38(56(52,53)54)34(47)32(45)37(31)55-40(51)30-28(41-10-20-4-23(14-41)35(48)24(5-20)15-41)8-27(43-12-18-1-19(13-43)3-22(2-18)39(43)50)9-29(30)42-11-21-6-25(16-42)36(49)26(7-21)17-42/h8-9,18-26H,1-7,10-17H2,(H,52,53,54)/p-1
InChIKeyCCTWVBIMDVIAEZ-UHFFFAOYSA-M
XLogP7.31
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.85
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
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
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
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
4-[2,4-Dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140699215
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 149422444

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate (CID 176603852) is 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C23CC4CC(C2)C(=O)C(C4)C3)cc(C23CC4CC(CC(C4)C2=O)C3)cc1C12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate?
The InChIKey is CCTWVBIMDVIAEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H42F4O8S/c44-31-33(46)38(56(52,53)54)34(47)32(45)37(31)55-40(51)30-28(41-10-20-4-23(14-41)35(48)24(5-20)15-41)8-27(43-12-18-1-19(13-43)3-22(2-18)39(43)50)9-29(30)42-11-21-6-25(16-42)36(49)26(7-21)17-42/h8-9,18-26H,1-7,10-17H2,(H,52,53,54)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate has a molecular weight of 793.85 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176603852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).