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

C50H34F6N2O13S4 — CID 59115163

IUPAC[[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)ON=C(c4ccc(Oc5ccc(C(=NOS(=O)(=O)c6ccc7cc(OS(=O)(=O)c8ccc(C)cc8)ccc7c6)C(F)(F)F)cc5)cc4)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C50H34F6N2O13S4/c1-31-3-21-43(22-4-31)72(59,60)68-41-19-11-37-29-45(25-13-35(37)27-41)74(63,64)70-57-47(49(51,52)53)33-7-15-39(16-8-33)67-40-17-9-34(10-18-40)48(50(54,55)56)58-71-75(65,66)46-26-14-36-28-42(20-12-38(36)30-46)69-73(61,62)44-23-5-32(2)6-24-44/h3-30H,1-2H3
InChIKeyDOKUAQJNFVARGA-UHFFFAOYSA-N
MW1113.08 g/mol
LogP11.28
Rot. Bonds16

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

[[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (PubChem CID 59115163) has the molecular formula C50H34F6N2O13S4 and a molecular weight of 1113.08 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
PubChem CID59115163
Molecular FormulaC50H34F6N2O13S4
Molecular Weight1113.08 g/mol
Exact Mass1112.08
IUPAC Name[[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)ON=C(c4ccc(Oc5ccc(C(=NOS(=O)(=O)c6ccc7cc(OS(=O)(=O)c8ccc(C)cc8)ccc7c6)C(F)(F)F)cc5)cc4)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C50H34F6N2O13S4/c1-31-3-21-43(22-4-31)72(59,60)68-41-19-11-37-29-45(25-13-35(37)27-41)74(63,64)70-57-47(49(51,52)53)33-7-15-39(16-8-33)67-40-17-9-34(10-18-40)48(50(54,55)56)58-71-75(65,66)46-26-14-36-28-42(20-12-38(36)30-46)69-73(61,62)44-23-5-32(2)6-24-44/h3-30H,1-2H3
InChIKeyDOKUAQJNFVARGA-UHFFFAOYSA-N
XLogP11.28
TPSA207.43 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.08
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

Ethanone, 1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-, bis(O-((4-methylphenyl)sulfonyl)oxime)
CID 56842814
[[2,2,2-trifluoro-1-[4-[3-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
CID 76419366
bis[(E)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 168334481
bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 23557624
[(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate
CID 23591334
[(Z)-[1-[4-[3-[4-[(Z)-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 57549644
[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] 3-[[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino]oxymethyl]benzenesulfonate
CID 57935437
[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
CID 58031114
[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
CID 58214219
2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate
CID 58616586
2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid
CID 58616587
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115149

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (CID 59115163) is [[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)ON=C(c4ccc(Oc5ccc(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-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The InChIKey is DOKUAQJNFVARGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34F6N2O13S4/c1-31-3-21-43(22-4-31)72(59,60)68-41-19-11-37-29-45(25-13-35(37)27-41)74(63,64)70-57-47(49(51,52)53)33-7-15-39(16-8-33)67-40-17-9-34(10-18-40)48(50(54,55)56)58-71-75(65,66)46-26-14-36-28-42(20-12-38(36)30-46)69-73(61,62)44-23-5-32(2)6-24-44/h3-30H,1-2H3.
What are the key properties of [[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
[[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate has a molecular weight of 1113.08 g/mol, XLogP of 11.28, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is sourced from PubChem (CID 59115163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).