[(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate

C12H9F6NO3S — CID 101480580

IUPAC[(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate
SMILESCc1ccc(C([C@H](C#N)OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H9F6NO3S/c1-7-2-4-8(5-3-7)10(11(13,14)15)9(6-19)22-23(20,21)12(16,17)18/h2-5,9-10H,1H3/t9-,10?/m0/s1
InChIKeyCYOPYPUWOSFKSY-RGURZIINSA-N
MW361.26 g/mol
LogP3.40
Rot. Bonds4

About [(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate

[(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate (PubChem CID 101480580) has the molecular formula C12H9F6NO3S and a molecular weight of 361.26 g/mol. Its IUPAC name is [(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate
PubChem CID101480580
Molecular FormulaC12H9F6NO3S
Molecular Weight361.26 g/mol
Exact Mass361.02
IUPAC Name[(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate
SMILESCc1ccc(C([C@H](C#N)OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H9F6NO3S/c1-7-2-4-8(5-3-7)10(11(13,14)15)9(6-19)22-23(20,21)12(16,17)18/h2-5,9-10H,1H3/t9-,10?/m0/s1
InChIKeyCYOPYPUWOSFKSY-RGURZIINSA-N
XLogP3.40
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate (CID 101480580) is [(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate is Cc1ccc(C([C@H](C#N)OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate?
The InChIKey is CYOPYPUWOSFKSY-RGURZIINSA-N. The full InChI is InChI=1S/C12H9F6NO3S/c1-7-2-4-8(5-3-7)10(11(13,14)15)9(6-19)22-23(20,21)12(16,17)18/h2-5,9-10H,1H3/t9-,10?/m0/s1.
What are the key properties of [(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate?
[(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate has a molecular weight of 361.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyano-3,3,3-trifluoro-2-(4-methylphenyl)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 101480580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).