bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate

C128H184F9NO15S4 — CID 157341507

IUPACbis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc2c(c1)CCCC2.CCC(C)(C)C(=O)OC1c2ccccc2Cc2ccccc21.CCC(C)c1ccc(-c2ccc(O)cc2)cc1.CCC(C)c1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1
InChIInChI=1S/C21H21O2S.C20H22O2.C18H26O2.C16H18O.C16H18.C14H13F9NO7S3.C10H14O.13CH4/c1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-4-20(2,3)19(21)22-18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18;1-5-18(3,4)17(19)20-13(2)15-11-10-14-8-6-7-9-16(14)12-15;1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(17)11-9-15;1-3-13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;/h4-15H,1-3H3;5-12,18H,4,13H2,1-3H3;10-13H,5-9H2,1-4H3;4-12,17H,3H2,1-2H3;4-13H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;13*1H4/q+1;;;;;-1;;;;;;;;;;;;;;
InChIKeyBGLKCZOTRMJZEL-UHFFFAOYSA-N
MW2276.12 g/mol
LogP39.27
Rot. Bonds30

About bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 157341507) has the molecular formula C128H184F9NO15S4 and a molecular weight of 2276.12 g/mol. Its IUPAC name is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate
PubChem CID157341507
Molecular FormulaC128H184F9NO15S4
Molecular Weight2276.12 g/mol
Exact Mass2274.24
IUPAC Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc2c(c1)CCCC2.CCC(C)(C)C(=O)OC1c2ccccc2Cc2ccccc21.CCC(C)c1ccc(-c2ccc(O)cc2)cc1.CCC(C)c1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1
InChIInChI=1S/C21H21O2S.C20H22O2.C18H26O2.C16H18O.C16H18.C14H13F9NO7S3.C10H14O.13CH4/c1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-4-20(2,3)19(21)22-18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18;1-5-18(3,4)17(19)20-13(2)15-11-10-14-8-6-7-9-16(14)12-15;1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(17)11-9-15;1-3-13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;/h4-15H,1-3H3;5-12,18H,4,13H2,1-3H3;10-13H,5-9H2,1-4H3;4-12,17H,3H2,1-2H3;4-13H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;13*1H4/q+1;;;;;-1;;;;;;;;;;;;;;
InChIKeyBGLKCZOTRMJZEL-UHFFFAOYSA-N
XLogP39.27
TPSA237.27 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002276.12
LogP ≤ 539.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate (CID 157341507) is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc2c(c1)CCCC2.CCC(C)(C)C(=O)OC1c2ccccc2Cc2ccccc21.CCC(C)c1ccc(-c2ccc(O)cc2)cc1.CCC(C)c1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.
What is the InChIKey of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is BGLKCZOTRMJZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O2S.C20H22O2.C18H26O2.C16H18O.C16H18.C14H13F9NO7S3.C10H14O.13CH4/c1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-4-20(2,3)19(21)22-18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18;1-5-18(3,4)17(19)20-13(2)15-11-10-14-8-6-7-9-16(14)12-15;1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(17)11-9-15;1-3-13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;/h4-15H,1-3H3;5-12,18H,4,13H2,1-3H3;10-13H,5-9H2,1-4H3;4-12,17H,3H2,1-2H3;4-13H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;13*1H4/q+1;;;;;-1;;;;;;;;;;;;;;.
What are the key properties of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate?
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 2276.12 g/mol, XLogP of 39.27, 30 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157341507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).