2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate

C33H35F4O4S- — CID 176603622

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CCC3C4)cc(C3CC4CCC3C4)cc2C2CC3CCC2C3)c(F)c1F
InChIInChI=1S/C33H36F4O4S/c34-27-29(36)33(42(38,39)40)30(37)28(35)32(27)41-31-25(23-11-16-2-5-19(23)8-16)13-21(22-10-15-1-4-18(22)7-15)14-26(31)24-12-17-3-6-20(24)9-17/h13-20,22-24H,1-12H2,(H,38,39,40)/p-1
InChIKeyKZOFBBBSFFMQQG-UHFFFAOYSA-M
MW603.70 g/mol
LogP8.65
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate (PubChem CID 176603622) has the molecular formula C33H35F4O4S- and a molecular weight of 603.70 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate
PubChem CID176603622
Molecular FormulaC33H35F4O4S-
Molecular Weight603.70 g/mol
Exact Mass603.22
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CCC3C4)cc(C3CC4CCC3C4)cc2C2CC3CCC2C3)c(F)c1F
InChIInChI=1S/C33H36F4O4S/c34-27-29(36)33(42(38,39)40)30(37)28(35)32(27)41-31-25(23-11-16-2-5-19(23)8-16)13-21(22-10-15-1-4-18(22)7-15)14-26(31)24-12-17-3-6-20(24)9-17/h13-20,22-24H,1-12H2,(H,38,39,40)/p-1
InChIKeyKZOFBBBSFFMQQG-UHFFFAOYSA-M
XLogP8.65
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 58.65
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
2,6-Difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid
CID 118688944
Methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
CID 123143533
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid
CID 134331428
4-[2,4-Dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 139436721
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
1,2,4,5-Tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene
CID 145144487
2,3,6-Trifluoro-5-prop-2-enyl-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid
CID 145634634
(3-Methoxy-3-methylbutyl) 4-(2,6-dicyclohexyl-4-heptan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 145645842
3-Methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
CID 147583036

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate (CID 176603622) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CCC3C4)cc(C3CC4CCC3C4)cc2C2CC3CCC2C3)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate?
The InChIKey is KZOFBBBSFFMQQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H36F4O4S/c34-27-29(36)33(42(38,39)40)30(37)28(35)32(27)41-31-25(23-11-16-2-5-19(23)8-16)13-21(22-10-15-1-4-18(22)7-15)14-26(31)24-12-17-3-6-20(24)9-17/h13-20,22-24H,1-12H2,(H,38,39,40)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate has a molecular weight of 603.70 g/mol, XLogP of 8.65, 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(2-bicyclo[2.2.1]heptanyl)phenoxy]benzenesulfonate is sourced from PubChem (CID 176603622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).