bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium

C133H161F6NO22S10+2 — CID 157360944

IUPACbis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
SMILESCOc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)(O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)(O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H38F2NO7S3.2C25H36F2O6S2.C21H21O3S.2C18H15S/c1-37(30,31)29-38(32,33)26(27,28)39(34,35)36-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;2*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;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h17-21H,2-16H2,1H3;2*16-20H,1-15H2,(H,28,29,30);4-15H,1-3H3;2*1-15H/q-1;;;3*+1
InChIKeyBIQCCLAEFHYMAS-UHFFFAOYSA-N
MW2560.39 g/mol
LogP35.08
Rot. Bonds35

About bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium

bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium (PubChem CID 157360944) has the molecular formula C133H161F6NO22S10+2 and a molecular weight of 2560.39 g/mol. Its IUPAC name is bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium.

Molecular Properties

Compound Namebis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
PubChem CID157360944
Molecular FormulaC133H161F6NO22S10+2
Molecular Weight2560.39 g/mol
Exact Mass2557.86
IUPAC Namebis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
SMILESCOc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)(O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)(O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H38F2NO7S3.2C25H36F2O6S2.C21H21O3S.2C18H15S/c1-37(30,31)29-38(32,33)26(27,28)39(34,35)36-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;2*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;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h17-21H,2-16H2,1H3;2*16-20H,1-15H2,(H,28,29,30);4-15H,1-3H3;2*1-15H/q-1;;;3*+1
InChIKeyBIQCCLAEFHYMAS-UHFFFAOYSA-N
XLogP35.08
TPSA348.92 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002560.39
LogP ≤ 535.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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 bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium?
The IUPAC name of bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium (CID 157360944) is bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium.
What is the SMILES notation for bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium?
The canonical SMILES for bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium is COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)(O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)(O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium?
The InChIKey is BIQCCLAEFHYMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2NO7S3.2C25H36F2O6S2.C21H21O3S.2C18H15S/c1-37(30,31)29-38(32,33)26(27,28)39(34,35)36-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;2*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;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h17-21H,2-16H2,1H3;2*16-20H,1-15H2,(H,28,29,30);4-15H,1-3H3;2*1-15H/q-1;;;3*+1.
What are the key properties of bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium?
bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium has a molecular weight of 2560.39 g/mol, XLogP of 35.08, 35 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonic acid);[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium is sourced from PubChem (CID 157360944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).