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

C43H47F4O8S- — CID 176604882

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-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/C43H48F4O8S/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/h13-20,22-24,27-32,38-40,48-50H,1-12H2,(H,52,53,54)/p-1
InChIKeyQQOATAVHJQGNPA-UHFFFAOYSA-M
MW799.90 g/mol
LogP6.90
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate (PubChem CID 176604882) has the molecular formula C43H47F4O8S- and a molecular weight of 799.90 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate
PubChem CID176604882
Molecular FormulaC43H47F4O8S-
Molecular Weight799.90 g/mol
Exact Mass799.29
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-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/C43H48F4O8S/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/h13-20,22-24,27-32,38-40,48-50H,1-12H2,(H,52,53,54)/p-1
InChIKeyQQOATAVHJQGNPA-UHFFFAOYSA-M
XLogP6.90
TPSA144.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.90
LogP ≤ 56.90
H-Bond Donors ≤ 53
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-hydroxy-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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate (CID 176604882) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-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-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate?
The InChIKey is QQOATAVHJQGNPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H48F4O8S/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/h13-20,22-24,27-32,38-40,48-50H,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-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate has a molecular weight of 799.90 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 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-hydroxy-2-adamantyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176604882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).