[4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate

C15H13NO3S — CID 2774659

IUPAC[4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C15H13NO3S/c1-12-2-8-15(9-3-12)20(17,18)19-14-6-4-13(5-7-14)10-11-16/h2-9H,10H2,1H3
InChIKeyHYACJSQRJBCQDO-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.83
Rot. Bonds4

About [4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate

[4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 2774659) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID2774659
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name[4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C15H13NO3S/c1-12-2-8-15(9-3-12)20(17,18)19-14-6-4-13(5-7-14)10-11-16/h2-9H,10H2,1H3
InChIKeyHYACJSQRJBCQDO-UHFFFAOYSA-N
XLogP2.83
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.83
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-(cyanomethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate (CID 2774659) is [4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(CC#N)cc2)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is HYACJSQRJBCQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-12-2-8-15(9-3-12)20(17,18)19-14-6-4-13(5-7-14)10-11-16/h2-9H,10H2,1H3.
What are the key properties of [4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate?
[4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 287.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2774659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).