[(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

C14H12F3NO3S2 — CID 57044701

IUPAC[(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)c1ccc(C#N)c2ccccc12
InChIInChI=1S/C14H12F3NO3S2/c1-22(2,21-23(19,20)14(15,16)17)13-8-7-10(9-18)11-5-3-4-6-12(11)13/h3-8H,1-2H3
InChIKeyVNCOYVVDNUMTCA-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.92
Rot. Bonds3

About [(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

[(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 57044701) has the molecular formula C14H12F3NO3S2 and a molecular weight of 363.38 g/mol. Its IUPAC name is [(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID57044701
Molecular FormulaC14H12F3NO3S2
Molecular Weight363.38 g/mol
Exact Mass363.02
IUPAC Name[(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)c1ccc(C#N)c2ccccc12
InChIInChI=1S/C14H12F3NO3S2/c1-22(2,21-23(19,20)14(15,16)17)13-8-7-10(9-18)11-5-3-4-6-12(11)13/h3-8H,1-2H3
InChIKeyVNCOYVVDNUMTCA-UHFFFAOYSA-N
XLogP3.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680
(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
4-(trifluoromethoxy)naphthalene-1-carbonitrile
CID 118819268
[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
CID 10517666
3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid
CID 141020632
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
4-cyano-3-fluoro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118844619
2-cyano-1-fluorosulfonyloxynaphthalene
CID 154879945
[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 134897273
4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118827909
(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
CID 31066232

Frequently Asked Questions

What is the IUPAC name of [(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 57044701) is [(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is CS(C)(OS(=O)(=O)C(F)(F)F)c1ccc(C#N)c2ccccc12.
What is the InChIKey of [(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is VNCOYVVDNUMTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S2/c1-22(2,21-23(19,20)14(15,16)17)13-8-7-10(9-18)11-5-3-4-6-12(11)13/h3-8H,1-2H3.
What are the key properties of [(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
[(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 363.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 57044701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).