[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate

C33H24F6N2O7S2 — CID 134520723

IUPAC[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C(c2ccccc2)C(F)(F)F)cc1.O=S(=O)(ON=C(c1ccccc1)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C18H12F3NO3S.C15H12F3NO4S/c19-18(20,21)17(14-8-2-1-3-9-14)22-25-26(23,24)16-12-6-10-13-7-4-5-11-15(13)16;1-22-12-7-9-13(10-8-12)24(20,21)23-19-14(15(16,17)18)11-5-3-2-4-6-11/h1-12H;2-10H,1H3
InChIKeyMAJMYKKRMNZDOY-UHFFFAOYSA-N
MW738.68 g/mol
LogP7.88
Rot. Bonds9

About [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate

[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate (PubChem CID 134520723) has the molecular formula C33H24F6N2O7S2 and a molecular weight of 738.68 g/mol. Its IUPAC name is [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate
PubChem CID134520723
Molecular FormulaC33H24F6N2O7S2
Molecular Weight738.68 g/mol
Exact Mass738.09
IUPAC Name[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C(c2ccccc2)C(F)(F)F)cc1.O=S(=O)(ON=C(c1ccccc1)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C18H12F3NO3S.C15H12F3NO4S/c19-18(20,21)17(14-8-2-1-3-9-14)22-25-26(23,24)16-12-6-10-13-7-4-5-11-15(13)16;1-22-12-7-9-13(10-8-12)24(20,21)23-19-14(15(16,17)18)11-5-3-2-4-6-11/h1-12H;2-10H,1H3
InChIKeyMAJMYKKRMNZDOY-UHFFFAOYSA-N
XLogP7.88
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.68
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate with MolForge

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Related Compounds

[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 59115205
[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 140521128
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
CID 86161480
[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
CID 175160846
[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 20811040
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373
[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
CID 172963344
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 118446506
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate
CID 90857301
[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719

Frequently Asked Questions

What is the IUPAC name of [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate?
The IUPAC name of [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate (CID 134520723) is [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate.
What is the SMILES notation for [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate?
The canonical SMILES for [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate is COc1ccc(S(=O)(=O)ON=C(c2ccccc2)C(F)(F)F)cc1.O=S(=O)(ON=C(c1ccccc1)C(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate?
The InChIKey is MAJMYKKRMNZDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3S.C15H12F3NO4S/c19-18(20,21)17(14-8-2-1-3-9-14)22-25-26(23,24)16-12-6-10-13-7-4-5-11-15(13)16;1-22-12-7-9-13(10-8-12)24(20,21)23-19-14(15(16,17)18)11-5-3-2-4-6-11/h1-12H;2-10H,1H3.
What are the key properties of [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate?
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate has a molecular weight of 738.68 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate is sourced from PubChem (CID 134520723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).