2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate

C34H39F4O7S- — CID 176604442

IUPAC2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate
SMILESO=C(CCOC(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C34H40F4O7S/c35-28-30(37)33(46(41,42)43)31(38)29(36)32(28)45-26(39)16-17-44-34(40)27-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(27)22-14-8-3-9-15-22/h18-22H,1-17H2,(H,41,42,43)/p-1
InChIKeyFDIMHYCXBIHNDE-UHFFFAOYSA-M
MW667.74 g/mol
LogP8.44
Rot. Bonds9

About 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate (PubChem CID 176604442) has the molecular formula C34H39F4O7S- and a molecular weight of 667.74 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate
PubChem CID176604442
Molecular FormulaC34H39F4O7S-
Molecular Weight667.74 g/mol
Exact Mass667.24
IUPAC Name2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate
SMILESO=C(CCOC(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C34H40F4O7S/c35-28-30(37)33(46(41,42)43)31(38)29(36)32(28)45-26(39)16-17-44-34(40)27-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(27)22-14-8-3-9-15-22/h18-22H,1-17H2,(H,41,42,43)/p-1
InChIKeyFDIMHYCXBIHNDE-UHFFFAOYSA-M
XLogP8.44
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 58.44
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

4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
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
2,3,5,6-Tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
CID 153471657
4-[2-(Adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471696
3-[4-[(4-Ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid
CID 159136410
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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate (CID 176604442) is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate is O=C(CCOC(=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-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate?
The InChIKey is FDIMHYCXBIHNDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H40F4O7S/c35-28-30(37)33(46(41,42)43)31(38)29(36)32(28)45-26(39)16-17-44-34(40)27-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(27)22-14-8-3-9-15-22/h18-22H,1-17H2,(H,41,42,43)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate has a molecular weight of 667.74 g/mol, XLogP of 8.44, 9 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-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate is sourced from PubChem (CID 176604442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).