2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

C37H43F4O8S3- — CID 176603232

IUPAC2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1CC2SC1CC2OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C37H44F4O8S3/c38-30-32(40)36(51(43,44)45)33(41)31(39)34(30)48-37(42)26-18-29-27(19-28(26)50-29)49-52(46,47)35-24(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-25(35)22-14-8-3-9-15-22/h16-17,20-22,26-29H,1-15,18-19H2,(H,43,44,45)/p-1
InChIKeyIJNXFDXOQQAZOK-UHFFFAOYSA-M
MW787.94 g/mol
LogP8.86
Rot. Bonds9

About 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (PubChem CID 176603232) has the molecular formula C37H43F4O8S3- and a molecular weight of 787.94 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
PubChem CID176603232
Molecular FormulaC37H43F4O8S3-
Molecular Weight787.94 g/mol
Exact Mass787.21
IUPAC Name2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1CC2SC1CC2OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C37H44F4O8S3/c38-30-32(40)36(51(43,44)45)33(41)31(39)34(30)48-37(42)26-18-29-27(19-28(26)50-29)49-52(46,47)35-24(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-25(35)22-14-8-3-9-15-22/h16-17,20-22,26-29H,1-15,18-19H2,(H,43,44,45)/p-1
InChIKeyIJNXFDXOQQAZOK-UHFFFAOYSA-M
XLogP8.86
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.94
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (CID 176603232) is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1CC2SC1CC2OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The InChIKey is IJNXFDXOQQAZOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H44F4O8S3/c38-30-32(40)36(51(43,44)45)33(41)31(39)34(30)48-37(42)26-18-29-27(19-28(26)50-29)49-52(46,47)35-24(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-25(35)22-14-8-3-9-15-22/h16-17,20-22,26-29H,1-15,18-19H2,(H,43,44,45)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate has a molecular weight of 787.94 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176603232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).