[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate

C16H14F3NO4S2 — CID 175160846

IUPAC[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C(c2ccc(SC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S2/c1-23-12-5-9-14(10-6-12)26(21,22)24-20-15(16(17,18)19)11-3-7-13(25-2)8-4-11/h3-10H,1-2H3
InChIKeyCJELEVSGKODZIN-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.09
Rot. Bonds6

About [[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate

[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate (PubChem CID 175160846) has the molecular formula C16H14F3NO4S2 and a molecular weight of 405.42 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
PubChem CID175160846
Molecular FormulaC16H14F3NO4S2
Molecular Weight405.42 g/mol
Exact Mass405.03
IUPAC Name[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C(c2ccc(SC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S2/c1-23-12-5-9-14(10-6-12)26(21,22)24-20-15(16(17,18)19)11-3-7-13(25-2)8-4-11/h3-10H,1-2H3
InChIKeyCJELEVSGKODZIN-UHFFFAOYSA-N
XLogP4.09
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 20811040
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096
[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 140521128
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate
CID 134520723
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
CID 86161480
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 59115205
[(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
[[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate
CID 139977476
[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
[(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate
CID 101242043
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate
CID 102402408

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate (CID 175160846) is [[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON=C(c2ccc(SC)cc2)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate?
The InChIKey is CJELEVSGKODZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S2/c1-23-12-5-9-14(10-6-12)26(21,22)24-20-15(16(17,18)19)11-3-7-13(25-2)8-4-11/h3-10H,1-2H3.
What are the key properties of [[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate?
[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate has a molecular weight of 405.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate is sourced from PubChem (CID 175160846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).