bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate

C129H199F12O23S5- — CID 158319903

About bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate (PubChem CID 158319903) has the molecular formula C129H199F12O23S5- and a molecular weight of 2506.30 g/mol. Its IUPAC name is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate
• PubChem CID: 158319903
• Molecular Formula: C129H199F12O23S5-
• Molecular Weight: 2506.30 g/mol
• Exact Mass: 2504.28
• IUPAC Name: bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCc2cc(OC)ccc21.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1
• InChI: InChI=1S/C21H21O2S.C18H20O2.C17H24O3.2C13H14F6O6S2.C13H24O2.2C10H14O.14CH4/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;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-5-17(2,3)16(18)20-15-8-6-7-12-11-13(19-4)9-10-14(12)15;2*1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;/h4-15H,1-3H3;5-13H,4H2,1-3H3;9-11,15H,5-8H2,1-4H3;2*4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;14*1H4/q+1;;;;;;;;;;;;;;;;;;;;;/p-2
• InChIKey: GOSIMGCABLJJGO-UHFFFAOYSA-L
• XLogP: 38.81
• TPSA: 348.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2506.30
LogP ≤ 5	38.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?

The IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate (CID 158319903) is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate.

What is the SMILES notation for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?

The canonical SMILES for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCc2cc(OC)ccc21.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.

What is the InChIKey of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?

The InChIKey is GOSIMGCABLJJGO-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21O2S.C18H20O2.C17H24O3.2C13H14F6O6S2.C13H24O2.2C10H14O.14CH4/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;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-5-17(2,3)16(18)20-15-8-6-7-12-11-13(19-4)9-10-14(12)15;2*1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;/h4-15H,1-3H3;5-13H,4H2,1-3H3;9-11,15H,5-8H2,1-4H3;2*4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;14*1H4/q+1;;;;;;;;;;;;;;;;;;;;;/p-2.

What are the key properties of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate has a molecular weight of 2506.30 g/mol, XLogP of 38.81, 37 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158319903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).