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

C8H9NO4S — CID 5258660

IUPAC[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate
SMILESCC1=CC(=NOS(C)(=O)=O)C=CC1=O
InChIInChI=1S/C8H9NO4S/c1-6-5-7(3-4-8(6)10)9-13-14(2,11)12/h3-5H,1-2H3
InChIKeyJVHQWNBLSMIEDQ-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.40
Rot. Bonds2

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

[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate (PubChem CID 5258660) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate.

Molecular Properties

Compound Name[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate
PubChem CID5258660
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate
SMILESCC1=CC(=NOS(C)(=O)=O)C=CC1=O
InChIInChI=1S/C8H9NO4S/c1-6-5-7(3-4-8(6)10)9-13-14(2,11)12/h3-5H,1-2H3
InChIKeyJVHQWNBLSMIEDQ-UHFFFAOYSA-N
XLogP0.40
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate?
The IUPAC name of [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate (CID 5258660) is [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate.
What is the SMILES notation for [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate?
The canonical SMILES for [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate is CC1=CC(=NOS(C)(=O)=O)C=CC1=O.
What is the InChIKey of [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate?
The InChIKey is JVHQWNBLSMIEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-6-5-7(3-4-8(6)10)9-13-14(2,11)12/h3-5H,1-2H3.
What are the key properties of [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate?
[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate has a molecular weight of 215.23 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate is sourced from PubChem (CID 5258660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).