2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate

C42H47F4O4S- — CID 176603670

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CC3C3CCCC43)cc(C3CC4CC3C3CCCC43)cc2C2CC3CC2C2CCCC32)c(F)c1F
InChIInChI=1S/C42H48F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-34(32-14-19-12-30(32)26-8-2-5-23(19)26)16-21(28-10-18-11-29(28)25-7-1-4-22(18)25)17-35(40)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,47,48,49)/p-1
InChIKeyBTVKBSYFSRXPRQ-UHFFFAOYSA-M
MW723.89 g/mol
LogP10.56
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate (PubChem CID 176603670) has the molecular formula C42H47F4O4S- and a molecular weight of 723.89 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate
PubChem CID176603670
Molecular FormulaC42H47F4O4S-
Molecular Weight723.89 g/mol
Exact Mass723.31
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CC3C3CCCC43)cc(C3CC4CC3C3CCCC43)cc2C2CC3CC2C2CCCC32)c(F)c1F
InChIInChI=1S/C42H48F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-34(32-14-19-12-30(32)26-8-2-5-23(19)26)16-21(28-10-18-11-29(28)25-7-1-4-22(18)25)17-35(40)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,47,48,49)/p-1
InChIKeyBTVKBSYFSRXPRQ-UHFFFAOYSA-M
XLogP10.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-tricyclohexylphenoxy)benzenesulfonic acid
CID 89752610
Methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
CID 123143533
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
CID 140660546
2,6-Difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
CID 140699170
[2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium
CID 140868248
Methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
CID 163517547
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate
CID 176603039
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate
CID 176603075
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate
CID 176603084
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(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate
CID 176603622
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate
CID 176603675

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate (CID 176603670) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CC3C3CCCC43)cc(C3CC4CC3C3CCCC43)cc2C2CC3CC2C2CCCC32)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate?
The InChIKey is BTVKBSYFSRXPRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H48F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-34(32-14-19-12-30(32)26-8-2-5-23(19)26)16-21(28-10-18-11-29(28)25-7-1-4-22(18)25)17-35(40)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,47,48,49)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate has a molecular weight of 723.89 g/mol, XLogP of 10.56, 6 rotatable bonds, 0 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(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate is sourced from PubChem (CID 176603670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).