bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium

C105H161F3NO12S2+ — CID 172938733

About bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium

bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 172938733) has the molecular formula C105H161F3NO12S2+ and a molecular weight of 1750.57 g/mol. Its IUPAC name is bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 172938733
• Molecular Formula: C105H161F3NO12S2+
• Molecular Weight: 1750.57 g/mol
• Exact Mass: 1749.14
• IUPAC Name: bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)O/N=C(/c2ccc(OC)cc2)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H22F3NO6S.2C18H28O2.C18H15S.2C10H14O.10CH4/c1-5-20(2,3)19(26)30-16-10-12-17(13-11-16)32(27,28)31-25-18(21(22,23)24)14-6-8-15(29-4)9-7-14;2*1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;/h6-13H,5H2,1-4H3;2*10-15,17H,4-9H2,1-3H3;1-15H;2*4-8,11H,3H2,1-2H3;10*1H4/q;;;+1;;;;;;;;;;;;/b25-18-
• InChIKey: HCSHRSZZBIQSRG-ODIMJJDKSA-N
• XLogP: 32.21
• TPSA: 168.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.57
LogP ≤ 5	32.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium (CID 172938733) is bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)O/N=C(/c2ccc(OC)cc2)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is HCSHRSZZBIQSRG-ODIMJJDKSA-N. The full InChI is InChI=1S/C21H22F3NO6S.2C18H28O2.C18H15S.2C10H14O.10CH4/c1-5-20(2,3)19(26)30-16-10-12-17(13-11-16)32(27,28)31-25-18(21(22,23)24)14-6-8-15(29-4)9-7-14;2*1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;/h6-13H,5H2,1-4H3;2*10-15,17H,4-9H2,1-3H3;1-15H;2*4-8,11H,3H2,1-2H3;10*1H4/q;;;+1;;;;;;;;;;;;/b25-18-;;;;;;;;;;;;;;;.

What are the key properties of bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium?

bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1750.57 g/mol, XLogP of 32.21, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 172938733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).