[(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate

C10H11NO3S — CID 89392666

IUPAC[(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1ccc(C#N)cc1
InChIInChI=1S/C10H11NO3S/c1-8(14-15(2,12)13)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyYEJPNFDLKAOSRO-QMMMGPOBSA-N
MW225.27 g/mol
LogP1.60
Rot. Bonds3

About [(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate

[(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate (PubChem CID 89392666) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is [(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate
PubChem CID89392666
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name[(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1ccc(C#N)cc1
InChIInChI=1S/C10H11NO3S/c1-8(14-15(2,12)13)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyYEJPNFDLKAOSRO-QMMMGPOBSA-N
XLogP1.60
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.60
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 [(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate (CID 89392666) is [(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate is C[C@H](OS(C)(=O)=O)c1ccc(C#N)cc1.
What is the InChIKey of [(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate?
The InChIKey is YEJPNFDLKAOSRO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-8(14-15(2,12)13)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3/t8-/m0/s1.
What are the key properties of [(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate?
[(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate has a molecular weight of 225.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-cyanophenyl)ethyl] methanesulfonate is sourced from PubChem (CID 89392666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).