[3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate

C17H17NO3S — CID 18321772

IUPAC[3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate
SMILESCc1ccc(-c2ccccc2C#N)c(C)c1COS(C)(=O)=O
InChIInChI=1S/C17H17NO3S/c1-12-8-9-15(16-7-5-4-6-14(16)10-18)13(2)17(12)11-21-22(3,19)20/h4-9H,11H2,1-3H3
InChIKeyHHEDSSMZSRQAJH-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.32
Rot. Bonds4

About [3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate

[3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate (PubChem CID 18321772) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate
PubChem CID18321772
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate
SMILESCc1ccc(-c2ccccc2C#N)c(C)c1COS(C)(=O)=O
InChIInChI=1S/C17H17NO3S/c1-12-8-9-15(16-7-5-4-6-14(16)10-18)13(2)17(12)11-21-22(3,19)20/h4-9H,11H2,1-3H3
InChIKeyHHEDSSMZSRQAJH-UHFFFAOYSA-N
XLogP3.32
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.32
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 [3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate?
The IUPAC name of [3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate (CID 18321772) is [3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate.
What is the SMILES notation for [3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate?
The canonical SMILES for [3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate is Cc1ccc(-c2ccccc2C#N)c(C)c1COS(C)(=O)=O.
What is the InChIKey of [3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate?
The InChIKey is HHEDSSMZSRQAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-8-9-15(16-7-5-4-6-14(16)10-18)13(2)17(12)11-21-22(3,19)20/h4-9H,11H2,1-3H3.
What are the key properties of [3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate?
[3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanophenyl)-2,6-dimethylphenyl]methyl methanesulfonate is sourced from PubChem (CID 18321772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).