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

C43H47F4O5S- — CID 176602995

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2C3CC4CC(C3)CC2C4)cc(C2C3CC4CC(C3)CC2C4)cc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C43H48F4O5S/c44-37-39(46)42(53(49,50)51)40(47)38(45)41(37)52-43(48)36-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(36)35-28-12-22-3-23(14-28)15-29(35)13-22/h16-29,33-35H,1-15H2,(H,49,50,51)/p-1
InChIKeySNVLZFWAQHDVSX-UHFFFAOYSA-M
MW751.90 g/mol
LogP9.99
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate (PubChem CID 176602995) has the molecular formula C43H47F4O5S- and a molecular weight of 751.90 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate
PubChem CID176602995
Molecular FormulaC43H47F4O5S-
Molecular Weight751.90 g/mol
Exact Mass751.31
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2C3CC4CC(C3)CC2C4)cc(C2C3CC4CC(C3)CC2C4)cc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C43H48F4O5S/c44-37-39(46)42(53(49,50)51)40(47)38(45)41(37)52-43(48)36-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(36)35-28-12-22-3-23(14-28)15-29(35)13-22/h16-29,33-35H,1-15H2,(H,49,50,51)/p-1
InChIKeySNVLZFWAQHDVSX-UHFFFAOYSA-M
XLogP9.99
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.90
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 45279924
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate
CID 45279925
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-(4-methylcyclohexyl)benzoate
CID 57676157
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
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate
CID 58708806
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
CID 58756009
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
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065415
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate
CID 87065417

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate (CID 176602995) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2C3CC4CC(C3)CC2C4)cc(C2C3CC4CC(C3)CC2C4)cc1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate?
The InChIKey is SNVLZFWAQHDVSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H48F4O5S/c44-37-39(46)42(53(49,50)51)40(47)38(45)41(37)52-43(48)36-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(36)35-28-12-22-3-23(14-28)15-29(35)13-22/h16-29,33-35H,1-15H2,(H,49,50,51)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate has a molecular weight of 751.90 g/mol, XLogP of 9.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176602995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).