[(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate

C11H10F3NO3S — CID 155935612

IUPAC[(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C#N)CC(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO3S/c1-8-2-4-10(5-3-8)19(16,17)18-9(7-15)6-11(12,13)14/h2-5,9H,6H2,1H3/t9-/m1/s1
InChIKeyTXWYWYCJGMUAAR-SECBINFHSA-N
MW293.27 g/mol
LogP2.54
Rot. Bonds4

About [(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate

[(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate (PubChem CID 155935612) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is [(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate
PubChem CID155935612
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name[(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C#N)CC(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO3S/c1-8-2-4-10(5-3-8)19(16,17)18-9(7-15)6-11(12,13)14/h2-5,9H,6H2,1H3/t9-/m1/s1
InChIKeyTXWYWYCJGMUAAR-SECBINFHSA-N
XLogP2.54
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate (CID 155935612) is [(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](C#N)CC(F)(F)F)cc1.
What is the InChIKey of [(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate?
The InChIKey is TXWYWYCJGMUAAR-SECBINFHSA-N. The full InChI is InChI=1S/C11H10F3NO3S/c1-8-2-4-10(5-3-8)19(16,17)18-9(7-15)6-11(12,13)14/h2-5,9H,6H2,1H3/t9-/m1/s1.
What are the key properties of [(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate?
[(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate has a molecular weight of 293.27 g/mol, XLogP of 2.54, 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-trifluoropropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155935612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).