azane;(4-phenylphenyl)methyl trifluoromethanesulfonate

C14H14F3NO3S — CID 175496971

IUPACazane;(4-phenylphenyl)methyl trifluoromethanesulfonate
SMILESN.O=S(=O)(OCc1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C14H11F3O3S.H3N/c15-14(16,17)21(18,19)20-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;/h1-9H,10H2;1H3
InChIKeyILDIUJLMKMQZNV-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.88
Rot. Bonds4

About azane;(4-phenylphenyl)methyl trifluoromethanesulfonate

azane;(4-phenylphenyl)methyl trifluoromethanesulfonate (PubChem CID 175496971) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is azane;(4-phenylphenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameazane;(4-phenylphenyl)methyl trifluoromethanesulfonate
PubChem CID175496971
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Nameazane;(4-phenylphenyl)methyl trifluoromethanesulfonate
SMILESN.O=S(=O)(OCc1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C14H11F3O3S.H3N/c15-14(16,17)21(18,19)20-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;/h1-9H,10H2;1H3
InChIKeyILDIUJLMKMQZNV-UHFFFAOYSA-N
XLogP3.88
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl)methyl sulfamate
CID 11196316
[4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate
CID 102621080
[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 176551410
benzyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 45379801
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate
CID 102621545
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
benzyl hydrogen sulfate
CID 20818
(4-phenylphenyl)methyl carbamate
CID 123751479
1-(methoxymethyl)-4-phenylbenzene
CID 14906855

Frequently Asked Questions

What is the IUPAC name of azane;(4-phenylphenyl)methyl trifluoromethanesulfonate?
The IUPAC name of azane;(4-phenylphenyl)methyl trifluoromethanesulfonate (CID 175496971) is azane;(4-phenylphenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for azane;(4-phenylphenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for azane;(4-phenylphenyl)methyl trifluoromethanesulfonate is N.O=S(=O)(OCc1ccc(-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of azane;(4-phenylphenyl)methyl trifluoromethanesulfonate?
The InChIKey is ILDIUJLMKMQZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O3S.H3N/c15-14(16,17)21(18,19)20-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;/h1-9H,10H2;1H3.
What are the key properties of azane;(4-phenylphenyl)methyl trifluoromethanesulfonate?
azane;(4-phenylphenyl)methyl trifluoromethanesulfonate has a molecular weight of 333.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(4-phenylphenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 175496971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).