[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate

C10H10N2O4S — CID 15404364

IUPAC[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
SMILESCOc1ccc(/C(C#N)=N/OS(C)(=O)=O)cc1
InChIInChI=1S/C10H10N2O4S/c1-15-9-5-3-8(4-6-9)10(7-11)12-16-17(2,13)14/h3-6H,1-2H3/b12-10+
InChIKeyBADIYTSGNBSILF-ZRDIBKRKSA-N
MW254.27 g/mol
LogP0.90
Rot. Bonds4

About [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate

[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate (PubChem CID 15404364) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
PubChem CID15404364
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
SMILESCOc1ccc(/C(C#N)=N/OS(C)(=O)=O)cc1
InChIInChI=1S/C10H10N2O4S/c1-15-9-5-3-8(4-6-9)10(7-11)12-16-17(2,13)14/h3-6H,1-2H3/b12-10+
InChIKeyBADIYTSGNBSILF-ZRDIBKRKSA-N
XLogP0.90
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
CID 90818854
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate
CID 87733661
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 118391607
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
CID 102380456
CID 58079030
CID 58079030
[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate
CID 123370507
(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide
CID 58741645
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 15869001
[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate
CID 134123499
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate
CID 172953032

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate (CID 15404364) is [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate is COc1ccc(/C(C#N)=N/OS(C)(=O)=O)cc1.
What is the InChIKey of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate?
The InChIKey is BADIYTSGNBSILF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-15-9-5-3-8(4-6-9)10(7-11)12-16-17(2,13)14/h3-6H,1-2H3/b12-10+.
What are the key properties of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate?
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate has a molecular weight of 254.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate is sourced from PubChem (CID 15404364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).