2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate

C14H11N2O4S- — CID 4571760

IUPAC2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate
SMILESO=C(C(=NNc1ccccc1)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C14H12N2O4S/c17-13(11-7-3-1-4-8-11)14(21(18,19)20)16-15-12-9-5-2-6-10-12/h1-10,15H,(H,18,19,20)/p-1
InChIKeyMEQKFHIMVVDRHZ-UHFFFAOYSA-M
MW303.32 g/mol
LogP1.84
Rot. Bonds4

About 2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate

2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate (PubChem CID 4571760) has the molecular formula C14H11N2O4S- and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate.

Molecular Properties

Compound Name2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate
PubChem CID4571760
Molecular FormulaC14H11N2O4S-
Molecular Weight303.32 g/mol
Exact Mass303.04
IUPAC Name2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate
SMILESO=C(C(=NNc1ccccc1)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C14H12N2O4S/c17-13(11-7-3-1-4-8-11)14(21(18,19)20)16-15-12-9-5-2-6-10-12/h1-10,15H,(H,18,19,20)/p-1
InChIKeyMEQKFHIMVVDRHZ-UHFFFAOYSA-M
XLogP1.84
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate?
The IUPAC name of 2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate (CID 4571760) is 2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate.
What is the SMILES notation for 2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate?
The canonical SMILES for 2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate is O=C(C(=NNc1ccccc1)S(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate?
The InChIKey is MEQKFHIMVVDRHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2O4S/c17-13(11-7-3-1-4-8-11)14(21(18,19)20)16-15-12-9-5-2-6-10-12/h1-10,15H,(H,18,19,20)/p-1.
What are the key properties of 2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate?
2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate has a molecular weight of 303.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate is sourced from PubChem (CID 4571760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).