[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate

C13H15NO3S — CID 101195011

IUPAC[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
SMILESCC1=C/C(=N\OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C13H15NO3S/c1-10-4-7-13(8-5-10)18(15,16)17-14-12-6-3-11(2)9-12/h4-5,7-9H,3,6H2,1-2H3/b14-12-
InChIKeyWQUILQRTKUZMNC-OWBHPGMISA-N
MW265.33 g/mol
LogP2.80
Rot. Bonds3

About [(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate

[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate (PubChem CID 101195011) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is [(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
PubChem CID101195011
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
SMILESCC1=C/C(=N\OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C13H15NO3S/c1-10-4-7-13(8-5-10)18(15,16)17-14-12-6-3-11(2)9-12/h4-5,7-9H,3,6H2,1-2H3/b14-12-
InChIKeyWQUILQRTKUZMNC-OWBHPGMISA-N
XLogP2.80
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate
CID 5338269
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate
CID 173099652
[(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate
CID 11510427
4-methyl-N-[(E)-(3-methylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 6162685
ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate
CID 86678799
[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate
CID 7314284
perchloryl 4-methylbenzenesulfonate
CID 87266305
[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate
CID 87357979
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate (CID 101195011) is [(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate is CC1=C/C(=N\OS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of [(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate?
The InChIKey is WQUILQRTKUZMNC-OWBHPGMISA-N. The full InChI is InChI=1S/C13H15NO3S/c1-10-4-7-13(8-5-10)18(15,16)17-14-12-6-3-11(2)9-12/h4-5,7-9H,3,6H2,1-2H3/b14-12-.
What are the key properties of [(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate?
[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate has a molecular weight of 265.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 101195011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).