[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate

C11H14N2O5S — CID 134122547

IUPAC[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate
SMILESCCOC(=O)N/N=C/c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C11H14N2O5S/c1-3-17-11(14)13-12-8-9-4-6-10(7-5-9)18-19(2,15)16/h4-8H,3H2,1-2H3,(H,13,14)/b12-8+
InChIKeyBQHALIZHLITOEE-XYOKQWHBSA-N
MW286.31 g/mol
LogP1.11
Rot. Bonds5

About [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate

[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate (PubChem CID 134122547) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate
PubChem CID134122547
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate
SMILESCCOC(=O)N/N=C/c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C11H14N2O5S/c1-3-17-11(14)13-12-8-9-4-6-10(7-5-9)18-19(2,15)16/h4-8H,3H2,1-2H3,(H,13,14)/b12-8+
InChIKeyBQHALIZHLITOEE-XYOKQWHBSA-N
XLogP1.11
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 6861608
ethyl N-[(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 5007900
ethyl N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 6246560
ethyl N-[(E)-pyridin-4-ylmethylideneamino]carbamate
CID 5365476
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 576711
ethyl N-[(E)-[4-(diethylamino)phenyl]methylideneamino]carbamate
CID 6861626
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
ethyl N-[(Z)-naphthalen-2-ylmethylideneamino]carbamate
CID 5401750
ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
CID 4538267
ethyl N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 6268460
ethyl N-[[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 5093637

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate (CID 134122547) is [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate is CCOC(=O)N/N=C/c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate?
The InChIKey is BQHALIZHLITOEE-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-3-17-11(14)13-12-8-9-4-6-10(7-5-9)18-19(2,15)16/h4-8H,3H2,1-2H3,(H,13,14)/b12-8+.
What are the key properties of [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate?
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate has a molecular weight of 286.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 134122547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).