[4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate

C15H17NO3S — CID 18325878

IUPAC[4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate
SMILESCc1ccc(C2=CC(OS(C)(=O)=O)CCC2C#N)cc1
InChIInChI=1S/C15H17NO3S/c1-11-3-5-12(6-4-11)15-9-14(19-20(2,17)18)8-7-13(15)10-16/h3-6,9,13-14H,7-8H2,1-2H3
InChIKeyBRVFEZXVWVBFLS-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.66
Rot. Bonds3

About [4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate

[4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate (PubChem CID 18325878) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is [4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate.

Molecular Properties

Compound Name[4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate
PubChem CID18325878
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name[4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate
SMILESCc1ccc(C2=CC(OS(C)(=O)=O)CCC2C#N)cc1
InChIInChI=1S/C15H17NO3S/c1-11-3-5-12(6-4-11)15-9-14(19-20(2,17)18)8-7-13(15)10-16/h3-6,9,13-14H,7-8H2,1-2H3
InChIKeyBRVFEZXVWVBFLS-UHFFFAOYSA-N
XLogP2.66
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.66
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 [4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate?
The IUPAC name of [4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate (CID 18325878) is [4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate.
What is the SMILES notation for [4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate?
The canonical SMILES for [4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate is Cc1ccc(C2=CC(OS(C)(=O)=O)CCC2C#N)cc1.
What is the InChIKey of [4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate?
The InChIKey is BRVFEZXVWVBFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11-3-5-12(6-4-11)15-9-14(19-20(2,17)18)8-7-13(15)10-16/h3-6,9,13-14H,7-8H2,1-2H3.
What are the key properties of [4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate?
[4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate has a molecular weight of 291.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate is sourced from PubChem (CID 18325878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).