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

C43H41F4O8S- — CID 176603772

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2C3CC4CC(C3)C(=O)C2C4)cc(C2C3CC4CC(C3)C(=O)C2C4)cc1C1C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C43H42F4O8S/c44-34-36(46)42(56(52,53)54)37(47)35(45)41(34)55-43(51)33-25(31-19-2-16-5-23(11-19)39(49)28(31)8-16)13-21(30-18-1-15-4-22(10-18)38(48)27(30)7-15)14-26(33)32-20-3-17-6-24(12-20)40(50)29(32)9-17/h13-20,22-24,27-32H,1-12H2,(H,52,53,54)/p-1
InChIKeyYNMJNGXZUJNOJP-UHFFFAOYSA-M
MW793.85 g/mol
LogP7.52
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate (PubChem CID 176603772) has the molecular formula C43H41F4O8S- and a molecular weight of 793.85 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate
PubChem CID176603772
Molecular FormulaC43H41F4O8S-
Molecular Weight793.85 g/mol
Exact Mass793.25
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2C3CC4CC(C3)C(=O)C2C4)cc(C2C3CC4CC(C3)C(=O)C2C4)cc1C1C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C43H42F4O8S/c44-34-36(46)42(56(52,53)54)37(47)35(45)41(34)55-43(51)33-25(31-19-2-16-5-23(11-19)39(49)28(31)8-16)13-21(30-18-1-15-4-22(10-18)38(48)27(30)7-15)14-26(33)32-20-3-17-6-24(12-20)40(50)29(32)9-17/h13-20,22-24,27-32H,1-12H2,(H,52,53,54)/p-1
InChIKeyYNMJNGXZUJNOJP-UHFFFAOYSA-M
XLogP7.52
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 ≤ 57.52
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'}

Analyze 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-[2,4-Dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118688950
[2,3,5,6-Tetrafluoro-4-(triphenyl-lambda4-sulfanyl)oxysulfonylphenyl] 4-ethenylbenzoate
CID 140113470
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
4-(4-Acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 140699189

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate (CID 176603772) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2C3CC4CC(C3)C(=O)C2C4)cc(C2C3CC4CC(C3)C(=O)C2C4)cc1C1C2CC3CC(C2)C(=O)C1C3.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate?
The InChIKey is YNMJNGXZUJNOJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H42F4O8S/c44-34-36(46)42(56(52,53)54)37(47)35(45)41(34)55-43(51)33-25(31-19-2-16-5-23(11-19)39(49)28(31)8-16)13-21(30-18-1-15-4-22(10-18)38(48)27(30)7-15)14-26(33)32-20-3-17-6-24(12-20)40(50)29(32)9-17/h13-20,22-24,27-32H,1-12H2,(H,52,53,54)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate has a molecular weight of 793.85 g/mol, XLogP of 7.52, 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-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176603772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).