2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate

C26H23F3N2O14S4-2 — CID 58582696

IUPAC2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate
SMILESCC(=NOS(=O)(=O)c1cccc(S(=O)(=O)ON=C(c2ccc(OCCSOO[O-])cc2)C(F)(F)F)c1)c1ccc(OCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C26H25F3N2O14S4/c1-18(19-5-9-22(10-6-19)41-14-16-47(33,34)35)30-42-48(36,37)23-3-2-4-24(17-23)49(38,39)43-31-25(26(27,28)29)20-7-11-21(12-8-20)40-13-15-46-45-44-32/h2-12,17,32H,13-16H2,1H3,(H,33,34,35)/p-2
InChIKeySHVNCXQBBVXFMM-UHFFFAOYSA-L
MW772.73 g/mol
LogP2.66
Rot. Bonds18

About 2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate

2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate (PubChem CID 58582696) has the molecular formula C26H23F3N2O14S4-2 and a molecular weight of 772.73 g/mol. Its IUPAC name is 2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate.

Molecular Properties

Compound Name2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate
PubChem CID58582696
Molecular FormulaC26H23F3N2O14S4-2
Molecular Weight772.73 g/mol
Exact Mass772.00
IUPAC Name2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate
SMILESCC(=NOS(=O)(=O)c1cccc(S(=O)(=O)ON=C(c2ccc(OCCSOO[O-])cc2)C(F)(F)F)c1)c1ccc(OCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C26H25F3N2O14S4/c1-18(19-5-9-22(10-6-19)41-14-16-47(33,34)35)30-42-48(36,37)23-3-2-4-24(17-23)49(38,39)43-31-25(26(27,28)29)20-7-11-21(12-8-20)40-13-15-46-45-44-32/h2-12,17,32H,13-16H2,1H3,(H,33,34,35)/p-2
InChIKeySHVNCXQBBVXFMM-UHFFFAOYSA-L
XLogP2.66
TPSA228.64 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.73
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
Ethanone,1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-,1,1'-bis(O-(propylsulfonyl)oxime)
CID 73883621
[[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
[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 20670621
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 20670623
3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 20670624
[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate
CID 20670625
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate
CID 20734575
Ethanone, 1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-, bis(O-(propylsulfonyl)oxime)
CID 22338986
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate
CID 22339011
[(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
CID 22339012

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate?
The IUPAC name of 2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate (CID 58582696) is 2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate.
What is the SMILES notation for 2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate?
The canonical SMILES for 2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate is CC(=NOS(=O)(=O)c1cccc(S(=O)(=O)ON=C(c2ccc(OCCSOO[O-])cc2)C(F)(F)F)c1)c1ccc(OCCS(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate?
The InChIKey is SHVNCXQBBVXFMM-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H25F3N2O14S4/c1-18(19-5-9-22(10-6-19)41-14-16-47(33,34)35)30-42-48(36,37)23-3-2-4-24(17-23)49(38,39)43-31-25(26(27,28)29)20-7-11-21(12-8-20)40-13-15-46-45-44-32/h2-12,17,32H,13-16H2,1H3,(H,33,34,35)/p-2.
What are the key properties of 2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate?
2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate has a molecular weight of 772.73 g/mol, XLogP of 2.66, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate is sourced from PubChem (CID 58582696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).