(2-cyano-6-methylphenyl) trifluoromethanesulfonate

C9H6F3NO3S — CID 19771838

IUPAC(2-cyano-6-methylphenyl) trifluoromethanesulfonate
SMILESCc1cccc(C#N)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F3NO3S/c1-6-3-2-4-7(5-13)8(6)16-17(14,15)9(10,11)12/h2-4H,1H3
InChIKeyJWCBLPZDHZKSAP-UHFFFAOYSA-N
MW265.21 g/mol
LogP2.10
Rot. Bonds2

About (2-cyano-6-methylphenyl) trifluoromethanesulfonate

(2-cyano-6-methylphenyl) trifluoromethanesulfonate (PubChem CID 19771838) has the molecular formula C9H6F3NO3S and a molecular weight of 265.21 g/mol. Its IUPAC name is (2-cyano-6-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyano-6-methylphenyl) trifluoromethanesulfonate
PubChem CID19771838
Molecular FormulaC9H6F3NO3S
Molecular Weight265.21 g/mol
Exact Mass265.00
IUPAC Name(2-cyano-6-methylphenyl) trifluoromethanesulfonate
SMILESCc1cccc(C#N)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F3NO3S/c1-6-3-2-4-7(5-13)8(6)16-17(14,15)9(10,11)12/h2-4H,1H3
InChIKeyJWCBLPZDHZKSAP-UHFFFAOYSA-N
XLogP2.10
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
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

(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
(2-cyano-6-methylphenoxy) hydrogen carbonate
CID 134267215
3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 107107494
(2-cyano-6-methylphenyl) acetate
CID 91679427
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
[(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 57044701
2-(2,2-difluoroethoxy)-3-methylbenzonitrile
CID 107107597
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164
4-(2-cyano-6-methylphenoxy)benzamide
CID 107107475
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985

Frequently Asked Questions

What is the IUPAC name of (2-cyano-6-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-cyano-6-methylphenyl) trifluoromethanesulfonate (CID 19771838) is (2-cyano-6-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-cyano-6-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-cyano-6-methylphenyl) trifluoromethanesulfonate is Cc1cccc(C#N)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-cyano-6-methylphenyl) trifluoromethanesulfonate?
The InChIKey is JWCBLPZDHZKSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3S/c1-6-3-2-4-7(5-13)8(6)16-17(14,15)9(10,11)12/h2-4H,1H3.
What are the key properties of (2-cyano-6-methylphenyl) trifluoromethanesulfonate?
(2-cyano-6-methylphenyl) trifluoromethanesulfonate has a molecular weight of 265.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 19771838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).