[2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate

C21H14N2O4S — CID 91635904

IUPAC[2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
SMILESCc1ccc2nc(-c3ccccc3OS(=O)(=O)c3ccccc3C#N)oc2c1
InChIInChI=1S/C21H14N2O4S/c1-14-10-11-17-19(12-14)26-21(23-17)16-7-3-4-8-18(16)27-28(24,25)20-9-5-2-6-15(20)13-22/h2-12H,1H3
InChIKeyMDIRDRKUCMTWQN-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.44
Rot. Bonds4

About [2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate

[2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate (PubChem CID 91635904) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate.

Molecular Properties

Compound Name[2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
PubChem CID91635904
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC Name[2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
SMILESCc1ccc2nc(-c3ccccc3OS(=O)(=O)c3ccccc3C#N)oc2c1
InChIInChI=1S/C21H14N2O4S/c1-14-10-11-17-19(12-14)26-21(23-17)16-7-3-4-8-18(16)27-28(24,25)20-9-5-2-6-15(20)13-22/h2-12H,1H3
InChIKeyMDIRDRKUCMTWQN-UHFFFAOYSA-N
XLogP4.44
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate?
The IUPAC name of [2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate (CID 91635904) is [2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate.
What is the SMILES notation for [2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate?
The canonical SMILES for [2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate is Cc1ccc2nc(-c3ccccc3OS(=O)(=O)c3ccccc3C#N)oc2c1.
What is the InChIKey of [2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate?
The InChIKey is MDIRDRKUCMTWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S/c1-14-10-11-17-19(12-14)26-21(23-17)16-7-3-4-8-18(16)27-28(24,25)20-9-5-2-6-15(20)13-22/h2-12H,1H3.
What are the key properties of [2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate?
[2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate has a molecular weight of 390.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate is sourced from PubChem (CID 91635904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).