2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate

C37H45F4O8S2- — CID 176603069

IUPAC2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1CCC(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)CC1
InChIInChI=1S/C37H46F4O8S2/c38-30-32(40)36(50(43,44)45)33(41)31(39)34(30)48-37(42)25-16-18-27(19-17-25)49-51(46,47)35-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(35)24-14-8-3-9-15-24/h20-25,27H,1-19H2,(H,43,44,45)/p-1
InChIKeyVTVWGRBOSVTYQQ-UHFFFAOYSA-M
MW757.88 g/mol
LogP9.16
Rot. Bonds9

About 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate (PubChem CID 176603069) has the molecular formula C37H45F4O8S2- and a molecular weight of 757.88 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate
PubChem CID176603069
Molecular FormulaC37H45F4O8S2-
Molecular Weight757.88 g/mol
Exact Mass757.25
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1CCC(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)CC1
InChIInChI=1S/C37H46F4O8S2/c38-30-32(40)36(50(43,44)45)33(41)31(39)34(30)48-37(42)25-16-18-27(19-17-25)49-51(46,47)35-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(35)24-14-8-3-9-15-24/h20-25,27H,1-19H2,(H,43,44,45)/p-1
InChIKeyVTVWGRBOSVTYQQ-UHFFFAOYSA-M
XLogP9.16
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.88
LogP ≤ 59.16
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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate (CID 176603069) is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1CCC(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)CC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate?
The InChIKey is VTVWGRBOSVTYQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H46F4O8S2/c38-30-32(40)36(50(43,44)45)33(41)31(39)34(30)48-37(42)25-16-18-27(19-17-25)49-51(46,47)35-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(35)24-14-8-3-9-15-24/h20-25,27H,1-19H2,(H,43,44,45)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate has a molecular weight of 757.88 g/mol, XLogP of 9.16, 9 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-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176603069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).