[2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate

C19H17NO5S — CID 141072840

IUPAC[2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate
SMILESC=COC(C#N)(OC=C)c1ccc(C)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17NO5S/c1-4-23-19(14-20,24-5-2)17-12-11-15(3)13-18(17)25-26(21,22)16-9-7-6-8-10-16/h4-13H,1-2H2,3H3
InChIKeyXOXZOQLVWBHLIU-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.76
Rot. Bonds8

About [2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate

[2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate (PubChem CID 141072840) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is [2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate
PubChem CID141072840
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name[2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate
SMILESC=COC(C#N)(OC=C)c1ccc(C)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17NO5S/c1-4-23-19(14-20,24-5-2)17-12-11-15(3)13-18(17)25-26(21,22)16-9-7-6-8-10-16/h4-13H,1-2H2,3H3
InChIKeyXOXZOQLVWBHLIU-UHFFFAOYSA-N
XLogP3.76
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate?
The IUPAC name of [2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate (CID 141072840) is [2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate.
What is the SMILES notation for [2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate?
The canonical SMILES for [2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate is C=COC(C#N)(OC=C)c1ccc(C)cc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate?
The InChIKey is XOXZOQLVWBHLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-4-23-19(14-20,24-5-2)17-12-11-15(3)13-18(17)25-26(21,22)16-9-7-6-8-10-16/h4-13H,1-2H2,3H3.
What are the key properties of [2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate?
[2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate has a molecular weight of 371.41 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate is sourced from PubChem (CID 141072840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).