[bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate

C22H15F6NO3S — CID 15857569

IUPAC[bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H15F6NO3S/c1-14-2-12-19(13-3-14)33(30,31)32-29-20(15-4-8-17(9-5-15)21(23,24)25)16-6-10-18(11-7-16)22(26,27)28/h2-13H,1H3
InChIKeyTXDHHDIDFMMGJP-UHFFFAOYSA-N
MW487.42 g/mol
LogP6.19
Rot. Bonds5

About [bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate

[bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate (PubChem CID 15857569) has the molecular formula C22H15F6NO3S and a molecular weight of 487.42 g/mol. Its IUPAC name is [bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate
PubChem CID15857569
Molecular FormulaC22H15F6NO3S
Molecular Weight487.42 g/mol
Exact Mass487.07
IUPAC Name[bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H15F6NO3S/c1-14-2-12-19(13-3-14)33(30,31)32-29-20(15-4-8-17(9-5-15)21(23,24)25)16-6-10-18(11-7-16)22(26,27)28/h2-13H,1H3
InChIKeyTXDHHDIDFMMGJP-UHFFFAOYSA-N
XLogP6.19
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-[bis(4-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 101441211
4-methyl-N-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzenesulfonamide
CID 102442285
Benzenesulfonamide, N-(diphenylmethylene)-4-methyl-
CID 4486314
Benzophenone O-tosyl oxime
CID 12733563
N-[bis(4-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 57327315
[Bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate
CID 10960591
[(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 13073262
O-Tosyl-3,3',5,5'-tetrakis(trifluoromethyl)benzophenoneoxime
CID 15857567
(NE)-N-[(2-fluorophenyl)-phenylmethylidene]-4-methylbenzenesulfonamide
CID 24741375
2,2,2-Trifluoro-1-(4-methylphenyl)ethanone O-Tosyl Oxime
CID 57355060
4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzenesulfonamide
CID 70678128
(NZ)-N-[(E)-3-(4-fluorophenyl)-1-phenylprop-2-enylidene]-4-methylbenzenesulfonamide
CID 71489500

Frequently Asked Questions

What is the IUPAC name of [bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate?
The IUPAC name of [bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate (CID 15857569) is [bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate?
The canonical SMILES for [bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate?
The InChIKey is TXDHHDIDFMMGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6NO3S/c1-14-2-12-19(13-3-14)33(30,31)32-29-20(15-4-8-17(9-5-15)21(23,24)25)16-6-10-18(11-7-16)22(26,27)28/h2-13H,1H3.
What are the key properties of [bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate?
[bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate has a molecular weight of 487.42 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 15857569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).