2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate

C40H41F4O5S4- — CID 176603479

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3SC2C2CCCC32)cc(C2CC3SC2C2CCCC32)cc1C1CC2SC1C1CCCC21
InChIInChI=1S/C40H42F4O5S4/c41-31-33(43)39(53(46,47)48)34(44)32(42)35(31)49-40(45)30-23(25-13-28-17-5-2-8-20(17)37(25)51-28)10-15(22-12-27-16-4-1-7-19(16)36(22)50-27)11-24(30)26-14-29-18-6-3-9-21(18)38(26)52-29/h10-11,16-22,25-29,36-38H,1-9,12-14H2,(H,46,47,48)/p-1
InChIKeyWIGRNDGYQAMGFQ-UHFFFAOYSA-M
MW806.02 g/mol
LogP9.53
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate (PubChem CID 176603479) has the molecular formula C40H41F4O5S4- and a molecular weight of 806.02 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate
PubChem CID176603479
Molecular FormulaC40H41F4O5S4-
Molecular Weight806.02 g/mol
Exact Mass805.18
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3SC2C2CCCC32)cc(C2CC3SC2C2CCCC32)cc1C1CC2SC1C1CCCC21
InChIInChI=1S/C40H42F4O5S4/c41-31-33(43)39(53(46,47)48)34(44)32(42)35(31)49-40(45)30-23(25-13-28-17-5-2-8-20(17)37(25)51-28)10-15(22-12-27-16-4-1-7-19(16)36(22)50-27)11-24(30)26-14-29-18-6-3-9-21(18)38(26)52-29/h10-11,16-22,25-29,36-38H,1-9,12-14H2,(H,46,47,48)/p-1
InChIKeyWIGRNDGYQAMGFQ-UHFFFAOYSA-M
XLogP9.53
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.02
LogP ≤ 59.53
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_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-Tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate
CID 176603166
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
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate
CID 176603801
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate
CID 176603985
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate
CID 176604409
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonate
CID 176604472
2,3,5,6-Tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 176604493
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate
CID 176604765
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
CID 176604868
2,3,5,6-Tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate
CID 176636683
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid
CID 176603167

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate (CID 176603479) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3SC2C2CCCC32)cc(C2CC3SC2C2CCCC32)cc1C1CC2SC1C1CCCC21.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is WIGRNDGYQAMGFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H42F4O5S4/c41-31-33(43)39(53(46,47)48)34(44)32(42)35(31)49-40(45)30-23(25-13-28-17-5-2-8-20(17)37(25)51-28)10-15(22-12-27-16-4-1-7-19(16)36(22)50-27)11-24(30)26-14-29-18-6-3-9-21(18)38(26)52-29/h10-11,16-22,25-29,36-38H,1-9,12-14H2,(H,46,47,48)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 806.02 g/mol, XLogP of 9.53, 6 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-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176603479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).