bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate

C121H169F8NO21S6 — CID 157451492

About bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate

bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 157451492) has the molecular formula C121H169F8NO21S6 and a molecular weight of 2318.05 g/mol. Its IUPAC name is bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate
• PubChem CID: 157451492
• Molecular Formula: C121H169F8NO21S6
• Molecular Weight: 2318.05 g/mol
• Exact Mass: 2316.04
• IUPAC Name: bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate
• SMILES: 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)OCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccc2ccccc2c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1
• InChI: InChI=1S/2C21H21O2S.C18H26O2.C14H16O.C14H16.C12H13F5NO7S3.C11H17F3O7S.10CH4/c2*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;1-5-18(3,4)17(19)20-13(2)15-11-10-14-8-6-7-9-16(14)12-15;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-3-8(2)9-4-6-10(7-5-9)25-28(23,24)12(16,17)27(21,22)18-26(19,20)11(13,14)15;1-4-10(2,3)9(16)20-5-8(15)21-7(11(12,13)14)6-22(17,18)19;;;;;;;;;;/h2*4-15H,1-3H3;10-13H,5-9H2,1-4H3;4-10,15H,3H2,1-2H3;4-11H,3H2,1-2H3;4-8H,3H2,1-2H3;7H,4-6H2,1-3H3,(H,17,18,19);10*1H4/q2*+1;;;;-1;;;;;;;;;;;/p-1
• InChIKey: BSVVVDJUKJFIOO-UHFFFAOYSA-M
• XLogP: 33.59
• TPSA: 319.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.05
LogP ≤ 5	33.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate?

The IUPAC name of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate (CID 157451492) is bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate is 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)OCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccc2ccccc2c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.

What is the InChIKey of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate?

The InChIKey is BSVVVDJUKJFIOO-UHFFFAOYSA-M. The full InChI is InChI=1S/2C21H21O2S.C18H26O2.C14H16O.C14H16.C12H13F5NO7S3.C11H17F3O7S.10CH4/c2*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;1-5-18(3,4)17(19)20-13(2)15-11-10-14-8-6-7-9-16(14)12-15;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-3-8(2)9-4-6-10(7-5-9)25-28(23,24)12(16,17)27(21,22)18-26(19,20)11(13,14)15;1-4-10(2,3)9(16)20-5-8(15)21-7(11(12,13)14)6-22(17,18)19;;;;;;;;;;/h2*4-15H,1-3H3;10-13H,5-9H2,1-4H3;4-10,15H,3H2,1-2H3;4-11H,3H2,1-2H3;4-8H,3H2,1-2H3;7H,4-6H2,1-3H3,(H,17,18,19);10*1H4/q2*+1;;;;-1;;;;;;;;;;;/p-1.

What are the key properties of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate?

bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 2318.05 g/mol, XLogP of 33.59, 33 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);2-butan-2-ylnaphthalene;6-butan-2-ylnaphthalen-2-ol;[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157451492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).