2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate

C41H49F4O8S2- — CID 176604085

IUPAC2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1C2CC3CC1CC(OS(=O)(=O)c1c(C4CCCCC4)cc(C4CCCCC4)cc1C1CCCCC1)(C3)C2
InChIInChI=1S/C41H50F4O8S2/c42-33-35(44)39(54(47,48)49)36(45)34(43)37(33)52-40(46)32-28-16-23-17-29(32)22-41(20-23,21-28)53-55(50,51)38-30(25-12-6-2-7-13-25)18-27(24-10-4-1-5-11-24)19-31(38)26-14-8-3-9-15-26/h18-19,23-26,28-29,32H,1-17,20-22H2,(H,47,48,49)/p-1
InChIKeyBSWCZYNRQRWEOF-UHFFFAOYSA-M
MW809.96 g/mol
LogP9.80
Rot. Bonds9

About 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate (PubChem CID 176604085) has the molecular formula C41H49F4O8S2- and a molecular weight of 809.96 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate
PubChem CID176604085
Molecular FormulaC41H49F4O8S2-
Molecular Weight809.96 g/mol
Exact Mass809.28
IUPAC Name2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1C2CC3CC1CC(OS(=O)(=O)c1c(C4CCCCC4)cc(C4CCCCC4)cc1C1CCCCC1)(C3)C2
InChIInChI=1S/C41H50F4O8S2/c42-33-35(44)39(54(47,48)49)36(45)34(43)37(33)52-40(46)32-28-16-23-17-29(32)22-41(20-23,21-28)53-55(50,51)38-30(25-12-6-2-7-13-25)18-27(24-10-4-1-5-11-24)19-31(38)26-14-8-3-9-15-26/h18-19,23-26,28-29,32H,1-17,20-22H2,(H,47,48,49)/p-1
InChIKeyBSWCZYNRQRWEOF-UHFFFAOYSA-M
XLogP9.80
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.96
LogP ≤ 59.80
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_1', '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-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate (CID 176604085) is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1C2CC3CC1CC(OS(=O)(=O)c1c(C4CCCCC4)cc(C4CCCCC4)cc1C1CCCCC1)(C3)C2.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate?
The InChIKey is BSWCZYNRQRWEOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H50F4O8S2/c42-33-35(44)39(54(47,48)49)36(45)34(43)37(33)52-40(46)32-28-16-23-17-29(32)22-41(20-23,21-28)53-55(50,51)38-30(25-12-6-2-7-13-25)18-27(24-10-4-1-5-11-24)19-31(38)26-14-8-3-9-15-26/h18-19,23-26,28-29,32H,1-17,20-22H2,(H,47,48,49)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate has a molecular weight of 809.96 g/mol, XLogP of 9.80, 9 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-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176604085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).