2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate

C17H19NO4S — CID 57297909

IUPAC2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate
SMILESC=C(NOCCOS(C)(=O)=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c1-14(18-21-12-13-22-23(2,19)20)15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,18H,1,12-13H2,2H3
InChIKeyKYGLINLDGRGOJE-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.82
Rot. Bonds8

About 2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate

2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate (PubChem CID 57297909) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate
PubChem CID57297909
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate
SMILESC=C(NOCCOS(C)(=O)=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c1-14(18-21-12-13-22-23(2,19)20)15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,18H,1,12-13H2,2H3
InChIKeyKYGLINLDGRGOJE-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate?
The IUPAC name of 2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate (CID 57297909) is 2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate.
What is the SMILES notation for 2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate?
The canonical SMILES for 2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate is C=C(NOCCOS(C)(=O)=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate?
The InChIKey is KYGLINLDGRGOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-14(18-21-12-13-22-23(2,19)20)15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,18H,1,12-13H2,2H3.
What are the key properties of 2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate?
2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate has a molecular weight of 333.41 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-phenylphenyl)ethenylamino]oxyethyl methanesulfonate is sourced from PubChem (CID 57297909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).