[(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate

C9H11NO5S — CID 22062187

IUPAC[(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
SMILESCOCC1=C/C(=N/OS(C)(=O)=O)C=CC1=O
InChIInChI=1S/C9H11NO5S/c1-14-6-7-5-8(3-4-9(7)11)10-15-16(2,12)13/h3-5H,6H2,1-2H3/b10-8+
InChIKeyRBEJUFGFBLPXLN-CSKARUKUSA-N
MW245.26 g/mol
LogP0.03
Rot. Bonds4

About [(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate

[(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate (PubChem CID 22062187) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is [(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
PubChem CID22062187
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name[(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
SMILESCOCC1=C/C(=N/OS(C)(=O)=O)C=CC1=O
InChIInChI=1S/C9H11NO5S/c1-14-6-7-5-8(3-4-9(7)11)10-15-16(2,12)13/h3-5H,6H2,1-2H3/b10-8+
InChIKeyRBEJUFGFBLPXLN-CSKARUKUSA-N
XLogP0.03
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The IUPAC name of [(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate (CID 22062187) is [(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate.
What is the SMILES notation for [(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The canonical SMILES for [(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate is COCC1=C/C(=N/OS(C)(=O)=O)C=CC1=O.
What is the InChIKey of [(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The InChIKey is RBEJUFGFBLPXLN-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-14-6-7-5-8(3-4-9(7)11)10-15-16(2,12)13/h3-5H,6H2,1-2H3/b10-8+.
What are the key properties of [(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
[(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate has a molecular weight of 245.26 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate is sourced from PubChem (CID 22062187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).