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

C43H48F4O5S — CID 176602996

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid
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)
InChIKeySNVLZFWAQHDVSX-UHFFFAOYSA-N
MW752.91 g/mol
LogP10.33
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176602996) has the molecular formula C43H48F4O5S and a molecular weight of 752.91 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid
PubChem CID176602996
Molecular FormulaC43H48F4O5S
Molecular Weight752.91 g/mol
Exact Mass752.32
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid
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)
InChIKeySNVLZFWAQHDVSX-UHFFFAOYSA-N
XLogP10.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.91
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid (CID 176602996) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid 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]oxybenzenesulfonic acid?
The InChIKey is SNVLZFWAQHDVSX-UHFFFAOYSA-N. 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).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 752.91 g/mol, XLogP of 10.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]oxybenzenesulfonic acid is sourced from PubChem (CID 176602996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).