2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

C39H45F4O7S- — CID 176603745

IUPAC2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1CC2CC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C39H46F4O7S/c40-32-34(42)37(51(46,47)48)35(43)33(41)36(32)50-38(44)29-19-26-16-25(29)20-30(26)49-39(45)31-27(22-12-6-2-7-13-22)17-24(21-10-4-1-5-11-21)18-28(31)23-14-8-3-9-15-23/h17-18,21-23,25-26,29-30H,1-16,19-20H2,(H,46,47,48)/p-1
InChIKeyATOAUGHRMGDTHA-UHFFFAOYSA-M
MW733.84 g/mol
LogP9.47
Rot. Bonds8

About 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (PubChem CID 176603745) has the molecular formula C39H45F4O7S- and a molecular weight of 733.84 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
PubChem CID176603745
Molecular FormulaC39H45F4O7S-
Molecular Weight733.84 g/mol
Exact Mass733.28
IUPAC Name2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1CC2CC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C39H46F4O7S/c40-32-34(42)37(51(46,47)48)35(43)33(41)36(32)50-38(44)29-19-26-16-25(29)20-30(26)49-39(45)31-27(22-12-6-2-7-13-22)17-24(21-10-4-1-5-11-21)18-28(31)23-14-8-3-9-15-23/h17-18,21-23,25-26,29-30H,1-16,19-20H2,(H,46,47,48)/p-1
InChIKeyATOAUGHRMGDTHA-UHFFFAOYSA-M
XLogP9.47
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.84
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2,3,5,6-Tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 153471597
2,3,5,6-Tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
CID 153471657
2,3,5,6-Tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 153471715
[Bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-lambda6-sulfanyl]phosphanide
CID 171721815
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176602995
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603145
2,3,5,6-Tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 176603202
2,3,5,6-Tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 176603262
2,3,5,6-Tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
CID 176603338
4-[5,5-Dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176603394
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate
CID 176603410
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate
CID 176603584

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (CID 176603745) is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is O=C(OC1CC2CC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The InChIKey is ATOAUGHRMGDTHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H46F4O7S/c40-32-34(42)37(51(46,47)48)35(43)33(41)36(32)50-38(44)29-19-26-16-25(29)20-30(26)49-39(45)31-27(22-12-6-2-7-13-22)17-24(21-10-4-1-5-11-21)18-28(31)23-14-8-3-9-15-23/h17-18,21-23,25-26,29-30H,1-16,19-20H2,(H,46,47,48)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate has a molecular weight of 733.84 g/mol, XLogP of 9.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176603745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).