[[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate

C53H40F6N2O14S4 — CID 59115192

About [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate

[[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (PubChem CID 59115192) has the molecular formula C53H40F6N2O14S4 and a molecular weight of 1171.16 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
• PubChem CID: 59115192
• Molecular Formula: C53H40F6N2O14S4
• Molecular Weight: 1171.16 g/mol
• Exact Mass: 1170.13
• IUPAC Name: [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)ON=C(c4ccc(OCCCOc5ccc(C(=NOS(=O)(=O)c6ccc7cc(OS(=O)(=O)c8ccc(C)cc8)ccc7c6)C(F)(F)F)cc5)cc4)C(F)(F)F)ccc3c2)cc1
• InChI: InChI=1S/C53H40F6N2O14S4/c1-34-4-22-46(23-5-34)76(62,63)72-44-20-12-40-32-48(26-14-38(40)30-44)78(66,67)74-60-50(52(54,55)56)36-8-16-42(17-9-36)70-28-3-29-71-43-18-10-37(11-19-43)51(53(57,58)59)61-75-79(68,69)49-27-15-39-31-45(21-13-41(39)33-49)73-77(64,65)47-24-6-35(2)7-25-47/h4-27,30-33H,3,28-29H2,1-2H3
• InChIKey: FQDMFQIRUDTUIX-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 216.66 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.16
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?

The IUPAC name of [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (CID 59115192) is [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.

What is the SMILES notation for [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?

The canonical SMILES for [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)ON=C(c4ccc(OCCCOc5ccc(C(=NOS(=O)(=O)c6ccc7cc(OS(=O)(=O)c8ccc(C)cc8)ccc7c6)C(F)(F)F)cc5)cc4)C(F)(F)F)ccc3c2)cc1.

What is the InChIKey of [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?

The InChIKey is FQDMFQIRUDTUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40F6N2O14S4/c1-34-4-22-46(23-5-34)76(62,63)72-44-20-12-40-32-48(26-14-38(40)30-44)78(66,67)74-60-50(52(54,55)56)36-8-16-42(17-9-36)70-28-3-29-71-43-18-10-37(11-19-43)51(53(57,58)59)61-75-79(68,69)49-27-15-39-31-45(21-13-41(39)33-49)73-77(64,65)47-24-6-35(2)7-25-47/h4-27,30-33H,3,28-29H2,1-2H3.

What are the key properties of [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?

[[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate has a molecular weight of 1171.16 g/mol, XLogP of 11.34, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is sourced from PubChem (CID 59115192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).