bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium

C137H165F10N2O18S9+ — CID 157053928

IUPACbis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium
SMILESCOc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.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)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H35F5NO7S3.C25H38.2C21H21O2S.C18H15S/c2*27-25(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;1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;2*1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*16-20H,1-15H2;17-18,20-22H,2-16H2,1H3;2*4-15H,1-3H3;1-15H/q2*-1;;3*+1
InChIKeyAANIOAYRAFKSMG-UHFFFAOYSA-N
MW2606.41 g/mol
LogP38.42
Rot. Bonds34

About bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium

bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium (PubChem CID 157053928) has the molecular formula C137H165F10N2O18S9+ and a molecular weight of 2606.41 g/mol. Its IUPAC name is bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium.

Molecular Properties

Compound Namebis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium
PubChem CID157053928
Molecular FormulaC137H165F10N2O18S9+
Molecular Weight2606.41 g/mol
Exact Mass2603.94
IUPAC Namebis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium
SMILESCOc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.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)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H35F5NO7S3.C25H38.2C21H21O2S.C18H15S/c2*27-25(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;1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;2*1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*16-20H,1-15H2;17-18,20-22H,2-16H2,1H3;2*4-15H,1-3H3;1-15H/q2*-1;;3*+1
InChIKeyAANIOAYRAFKSMG-UHFFFAOYSA-N
XLogP38.42
TPSA288.42 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002606.41
LogP ≤ 538.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
CID 58983602
2-[2-Fluoro-4-[5-fluoro-2-[4-fluoro-2-[3-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene
CID 68089253
2-[3-Fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene
CID 68932844
4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-methylphenyl]sulfonyl-1,2-dimethylbenzene;1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 91207003
4-[5-[4-(3,4-Dimethylphenyl)phenyl]-3-(3,4-disulfophenyl)-2-[4-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-(trifluoromethyl)phenyl]phenyl]-4,6-diphenylphenyl]benzene-1,2-disulfonic acid
CID 117837312
4-[5-[4-(3,4-Dimethylphenyl)phenyl]-3-(3,4-disulfophenyl)-2-[4-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-(trifluoromethyl)phenyl]phenyl]-4,6-bis[3-(trioxidanylsulfanyl)phenyl]phenyl]benzene-1,2-disulfonic acid
CID 117837324
4-(5-Fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene
CID 141174365
[3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate
CID 142351255
1,3,5-Tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium
CID 144560835
1,5-Dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol
CID 144690517
1-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]-4-(4-propan-2-ylphenoxy)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-[(4-propan-2-ylcyclohexyl)methyl]cyclohexane;1-propan-2-yl-4-[4-[4-(4-propan-2-ylphenoxy)phenyl]phenoxy]benzene;1-propan-2-yl-4-[4-[2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-propan-2-yl-4-[4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonylphenoxy]benzene
CID 157059375
Bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane
CID 157059500

Frequently Asked Questions

What is the IUPAC name of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium?
The IUPAC name of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium (CID 157053928) is bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium.
What is the SMILES notation for bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium?
The canonical SMILES for bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium is COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.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)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium?
The InChIKey is AANIOAYRAFKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H35F5NO7S3.C25H38.2C21H21O2S.C18H15S/c2*27-25(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;1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;2*1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*16-20H,1-15H2;17-18,20-22H,2-16H2,1H3;2*4-15H,1-3H3;1-15H/q2*-1;;3*+1.
What are the key properties of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium?
bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium has a molecular weight of 2606.41 g/mol, XLogP of 38.42, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis([difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium is sourced from PubChem (CID 157053928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).