bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane

About bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane

bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane (PubChem CID 159644607) has the molecular formula C70H85F9O12S4 and a molecular weight of 1417.69 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name	bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane
PubChem CID	159644607
Molecular Formula	C70H85F9O12S4
Molecular Weight	1417.69 g/mol
Exact Mass	1416.48
IUPAC Name	bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane
SMILES	CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.O=S(=O)([C-](SOOC(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C34H39O3S.C22H32O2.C10H14O.C4F9O6S3/c1-6-25(2)29-17-19-30(20-18-29)37-28(5)35-21-22-36-34-26(3)23-33(24-27(34)4)38(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-3-8(2)9-4-6-10(11)7-5-9;5-2(6,7)18-19-20-1(21(14,15)3(8,9)10)22(16,17)4(11,12)13/h7-20,23-25,28H,6,21-22H2,1-5H3;8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;4-8,11H,3H2,1-2H3;/q+1;;;-1
InChIKey	MQUIVYLDEDNLLC-UHFFFAOYSA-N
XLogP	19.82
TPSA	153.12 Å²
H-Bond Donors	1
H-Bond Acceptors	13
Rotatable Bonds	25
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.69
LogP ≤ 5	19.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane?

The IUPAC name of bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane (CID 159644607) is bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane.

What is the SMILES notation for bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane?

The canonical SMILES for bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.O=S(=O)([C-](SOOC(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane?

The InChIKey is MQUIVYLDEDNLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39O3S.C22H32O2.C10H14O.C4F9O6S3/c1-6-25(2)29-17-19-30(20-18-29)37-28(5)35-21-22-36-34-26(3)23-33(24-27(34)4)38(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-3-8(2)9-4-6-10(11)7-5-9;5-2(6,7)18-19-20-1(21(14,15)3(8,9)10)22(16,17)4(11,12)13/h7-20,23-25,28H,6,21-22H2,1-5H3;8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;4-8,11H,3H2,1-2H3;/q+1;;;-1.

What are the key properties of bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane?

Where does this data come from?

All data for bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 159644607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).