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

C16H11F6NO3S — CID 10960591

IUPAC[bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate
SMILESCS(=O)(=O)ON=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F6NO3S/c1-27(24,25)26-23-14(10-2-6-12(7-3-10)15(17,18)19)11-4-8-13(9-5-11)16(20,21)22/h2-9H,1H3
InChIKeyIMHBVSBSXJYAHF-UHFFFAOYSA-N
MW411.32 g/mol
LogP4.45
Rot. Bonds4

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

[bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate (PubChem CID 10960591) has the molecular formula C16H11F6NO3S and a molecular weight of 411.32 g/mol. Its IUPAC name is [bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate.

Molecular Properties

Compound Name[bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate
PubChem CID10960591
Molecular FormulaC16H11F6NO3S
Molecular Weight411.32 g/mol
Exact Mass411.04
IUPAC Name[bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate
SMILESCS(=O)(=O)ON=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F6NO3S/c1-27(24,25)26-23-14(10-2-6-12(7-3-10)15(17,18)19)11-4-8-13(9-5-11)16(20,21)22/h2-9H,1H3
InChIKeyIMHBVSBSXJYAHF-UHFFFAOYSA-N
XLogP4.45
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.45
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

1-(6H-Perfluorohexyl)-1-(fluoren-2-yl)-N-(perfluorobutyl)sulfonyloxymethanimine
CID 57599469
1-(9H-Fluoren-2-yl)-2,2,3,3,4,4,5,5-octafluoro-1-pentanone O-[(perfluorobutyl)sulfonyl]oxime
CID 74953520
1-(9H-Fluoren-2-yl)-perfluoro-1-butanone O-[(perfluorobutyl)sulfonyl]oxime
CID 74953602
N-(diphenylmethylene)methanesulfonamide
CID 13140019
[Bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate
CID 15857569
2,2,2-Trifluoro-1-(4-methylphenyl)ethanone O-Tosyl Oxime
CID 57355060
N-[bis(3-fluorophenyl)methylideneamino]methanesulfonamide
CID 132577343
Benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 134923938
N-[(1E,4E)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-ylidene]methanesulfonamide
CID 154719663
N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide
CID 154719682
(NZ)-N-[(E)-1-(4-fluorophenyl)-3-phenylbut-2-enylidene]methanesulfonamide
CID 176435060
(NZ)-N-[1-phenyl-3-[4-(trifluoromethyl)phenyl]but-3-enylidene]hydroxylamine
CID 177856008

Frequently Asked Questions

What is the IUPAC name of [bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate?
The IUPAC name of [bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate (CID 10960591) is [bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate.
What is the SMILES notation for [bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate?
The canonical SMILES for [bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate is CS(=O)(=O)ON=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate?
The InChIKey is IMHBVSBSXJYAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO3S/c1-27(24,25)26-23-14(10-2-6-12(7-3-10)15(17,18)19)11-4-8-13(9-5-11)16(20,21)22/h2-9H,1H3.
What are the key properties of [bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate?
[bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate has a molecular weight of 411.32 g/mol, XLogP of 4.45, 4 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] methanesulfonate is sourced from PubChem (CID 10960591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).