2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate

C20H15F3NO7S2- — CID 58616586

IUPAC2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate
SMILESO=S(=O)([O-])CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO7S2/c21-20(22,23)19(15-5-8-17(9-6-15)30-11-12-32(25,26)27)24-31-33(28,29)18-10-7-14-3-1-2-4-16(14)13-18/h1-10,13H,11-12H2,(H,25,26,27)/p-1/b24-19-
InChIKeyANQGYWPJEQNXPH-CLCOLTQESA-M
MW502.47 g/mol
LogP3.44
Rot. Bonds8

About 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate

2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate (PubChem CID 58616586) has the molecular formula C20H15F3NO7S2- and a molecular weight of 502.47 g/mol. Its IUPAC name is 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate.

Molecular Properties

Compound Name2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate
PubChem CID58616586
Molecular FormulaC20H15F3NO7S2-
Molecular Weight502.47 g/mol
Exact Mass502.02
IUPAC Name2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate
SMILESO=S(=O)([O-])CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO7S2/c21-20(22,23)19(15-5-8-17(9-6-15)30-11-12-32(25,26)27)24-31-33(28,29)18-10-7-14-3-1-2-4-16(14)13-18/h1-10,13H,11-12H2,(H,25,26,27)/p-1/b24-19-
InChIKeyANQGYWPJEQNXPH-CLCOLTQESA-M
XLogP3.44
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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_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
[[2,2,2-trifluoro-1-[4-[3-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
CID 76419366
[(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
CID 22339012
[(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate
CID 23591334
2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium
CID 23591348
[(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-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate
CID 58582696
2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid
CID 58616587
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 59115138

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate?
The IUPAC name of 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate (CID 58616586) is 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate.
What is the SMILES notation for 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate?
The canonical SMILES for 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate is O=S(=O)([O-])CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate?
The InChIKey is ANQGYWPJEQNXPH-CLCOLTQESA-M. The full InChI is InChI=1S/C20H16F3NO7S2/c21-20(22,23)19(15-5-8-17(9-6-15)30-11-12-32(25,26)27)24-31-33(28,29)18-10-7-14-3-1-2-4-16(14)13-18/h1-10,13H,11-12H2,(H,25,26,27)/p-1/b24-19-.
What are the key properties of 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate?
2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate has a molecular weight of 502.47 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate is sourced from PubChem (CID 58616586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).