[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate

C13H13N3O4S — CID 5338269

IUPAC[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C2\CCCc3nonc32)cc1
InChIInChI=1S/C13H13N3O4S/c1-9-5-7-10(8-6-9)21(17,18)20-15-12-4-2-3-11-13(12)16-19-14-11/h5-8H,2-4H2,1H3/b15-12+
InChIKeyITSHUGMYSYPFOY-NTCAYCPXSA-N
MW307.33 g/mol
LogP1.82
Rot. Bonds3

About [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate

[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate (PubChem CID 5338269) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate
PubChem CID5338269
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C2\CCCc3nonc32)cc1
InChIInChI=1S/C13H13N3O4S/c1-9-5-7-10(8-6-9)21(17,18)20-15-12-4-2-3-11-13(12)16-19-14-11/h5-8H,2-4H2,1H3/b15-12+
InChIKeyITSHUGMYSYPFOY-NTCAYCPXSA-N
XLogP1.82
TPSA94.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
CID 101195011
[(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 172974002
[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate
CID 173099652
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate
CID 87357979
[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate
CID 88531939
ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate
CID 86678799
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate
CID 91192998
4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 87410394

Frequently Asked Questions

What is the IUPAC name of [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate (CID 5338269) is [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C2\CCCc3nonc32)cc1.
What is the InChIKey of [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate?
The InChIKey is ITSHUGMYSYPFOY-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9-5-7-10(8-6-9)21(17,18)20-15-12-4-2-3-11-13(12)16-19-14-11/h5-8H,2-4H2,1H3/b15-12+.
What are the key properties of [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate?
[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate has a molecular weight of 307.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 5338269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).