[[cyano(phenyl)methylidene]amino] methanesulfonate

C9H8N2O3S — CID 54463590

IUPAC[[cyano(phenyl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(C#N)c1ccccc1
InChIInChI=1S/C9H8N2O3S/c1-15(12,13)14-11-9(7-10)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyXDHUWCBFSRIEEC-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.89
Rot. Bonds3

About [[cyano(phenyl)methylidene]amino] methanesulfonate

[[cyano(phenyl)methylidene]amino] methanesulfonate (PubChem CID 54463590) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is [[cyano(phenyl)methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[cyano(phenyl)methylidene]amino] methanesulfonate
PubChem CID54463590
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name[[cyano(phenyl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(C#N)c1ccccc1
InChIInChI=1S/C9H8N2O3S/c1-15(12,13)14-11-9(7-10)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyXDHUWCBFSRIEEC-UHFFFAOYSA-N
XLogP0.89
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[cyano(phenyl)methylidene]amino] methanesulfonate?
The IUPAC name of [[cyano(phenyl)methylidene]amino] methanesulfonate (CID 54463590) is [[cyano(phenyl)methylidene]amino] methanesulfonate.
What is the SMILES notation for [[cyano(phenyl)methylidene]amino] methanesulfonate?
The canonical SMILES for [[cyano(phenyl)methylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(C#N)c1ccccc1.
What is the InChIKey of [[cyano(phenyl)methylidene]amino] methanesulfonate?
The InChIKey is XDHUWCBFSRIEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-15(12,13)14-11-9(7-10)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of [[cyano(phenyl)methylidene]amino] methanesulfonate?
[[cyano(phenyl)methylidene]amino] methanesulfonate has a molecular weight of 224.24 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano(phenyl)methylidene]amino] methanesulfonate is sourced from PubChem (CID 54463590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).