2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate

C33H37F4O7S- — CID 176604283

IUPAC2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate
SMILESO=C(COC(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C33H38F4O7S/c34-27-29(36)32(45(40,41)42)30(37)28(35)31(27)44-25(38)18-43-33(39)26-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(26)21-14-8-3-9-15-21/h16-17,19-21H,1-15,18H2,(H,40,41,42)/p-1
InChIKeyMOSQXORYRFYMIE-UHFFFAOYSA-M
MW653.71 g/mol
LogP8.05
Rot. Bonds8

About 2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate (PubChem CID 176604283) has the molecular formula C33H37F4O7S- and a molecular weight of 653.71 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate
PubChem CID176604283
Molecular FormulaC33H37F4O7S-
Molecular Weight653.71 g/mol
Exact Mass653.22
IUPAC Name2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate
SMILESO=C(COC(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C33H38F4O7S/c34-27-29(36)32(45(40,41)42)30(37)28(35)31(27)44-25(38)18-43-33(39)26-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(26)21-14-8-3-9-15-21/h16-17,19-21H,1-15,18H2,(H,40,41,42)/p-1
InChIKeyMOSQXORYRFYMIE-UHFFFAOYSA-M
XLogP8.05
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 58.05
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-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
1,1-Difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid
CID 159383255
2,3,5,6-Tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate
CID 176602932
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176602995
4-(2,6-Dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176603015
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603145
2,3,5,6-Tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate
CID 176603189
2,3,5,6-Tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
CID 176603338
2,3,5,6-Tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate
CID 176603386
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate
CID 176603443
2,3,5,6-Tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate
CID 176603537

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate (CID 176604283) is 2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate is O=C(COC(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate?
The InChIKey is MOSQXORYRFYMIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38F4O7S/c34-27-29(36)32(45(40,41)42)30(37)28(35)31(27)44-25(38)18-43-33(39)26-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(26)21-14-8-3-9-15-21/h16-17,19-21H,1-15,18H2,(H,40,41,42)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate has a molecular weight of 653.71 g/mol, XLogP of 8.05, 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-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate is sourced from PubChem (CID 176604283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).