[4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate

C16H13N3O4S — CID 21156542

IUPAC[4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate
SMILESN#CCC(=O)/C(=N/N)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13N3O4S/c17-11-10-15(20)16(19-18)12-6-8-13(9-7-12)23-24(21,22)14-4-2-1-3-5-14/h1-9H,10,18H2/b19-16+
InChIKeyGLFARKKZOPVYHH-KNTRCKAVSA-N
MW343.36 g/mol
LogP1.60
Rot. Bonds6

About [4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate

[4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate (PubChem CID 21156542) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is [4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate
PubChem CID21156542
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name[4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate
SMILESN#CCC(=O)/C(=N/N)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13N3O4S/c17-11-10-15(20)16(19-18)12-6-8-13(9-7-12)23-24(21,22)14-4-2-1-3-5-14/h1-9H,10,18H2/b19-16+
InChIKeyGLFARKKZOPVYHH-KNTRCKAVSA-N
XLogP1.60
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate
CID 20845226
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
[4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate
CID 170165619
phenyl 4-ethoxycarbonyloxybenzenesulfonate
CID 12884268
[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate
CID 87298311
[4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate
CID 155170716
2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
CID 139738775
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate (CID 21156542) is [4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate is N#CCC(=O)/C(=N/N)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate?
The InChIKey is GLFARKKZOPVYHH-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H13N3O4S/c17-11-10-15(20)16(19-18)12-6-8-13(9-7-12)23-24(21,22)14-4-2-1-3-5-14/h1-9H,10,18H2/b19-16+.
What are the key properties of [4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate?
[4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate has a molecular weight of 343.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate is sourced from PubChem (CID 21156542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).