difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)

C87H94F13NO13S7 — CID 158936455

IUPACdifluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)
SMILESFc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C26H35F5NO7S3.C25H36F2O6S2.2C18H12F3S/c27-25(28,29)40(33,34)32-41(35,36)26(30,31)42(37,38)39-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h16-20H,1-15H2;16-20H,1-15H2,(H,28,29,30);2*1-12H/q-1;;2*+1/p-1
InChIKeyJJSAOEMJZUROPD-UHFFFAOYSA-M
MW1833.15 g/mol
LogP24.67
Rot. Bonds22

About difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)

difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) (PubChem CID 158936455) has the molecular formula C87H94F13NO13S7 and a molecular weight of 1833.15 g/mol. Its IUPAC name is difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium).

Molecular Properties

Compound Namedifluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)
PubChem CID158936455
Molecular FormulaC87H94F13NO13S7
Molecular Weight1833.15 g/mol
Exact Mass1831.46
IUPAC Namedifluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)
SMILESFc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C26H35F5NO7S3.C25H36F2O6S2.2C18H12F3S/c27-25(28,29)40(33,34)32-41(35,36)26(30,31)42(37,38)39-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h16-20H,1-15H2;16-20H,1-15H2,(H,28,29,30);2*1-12H/q-1;;2*+1/p-1
InChIKeyJJSAOEMJZUROPD-UHFFFAOYSA-M
XLogP24.67
TPSA226.32 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.15
LogP ≤ 524.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)?
The IUPAC name of difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) (CID 158936455) is difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium).
What is the SMILES notation for difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)?
The canonical SMILES for difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) is Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)?
The InChIKey is JJSAOEMJZUROPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H35F5NO7S3.C25H36F2O6S2.2C18H12F3S/c27-25(28,29)40(33,34)32-41(35,36)26(30,31)42(37,38)39-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h16-20H,1-15H2;16-20H,1-15H2,(H,28,29,30);2*1-12H/q-1;;2*+1/p-1.
What are the key properties of difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)?
difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) has a molecular weight of 1833.15 g/mol, XLogP of 24.67, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) is sourced from PubChem (CID 158936455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).