[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate

C15H17NO4S — CID 173099652

IUPAC[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate
SMILESCOC1=CC=C(C)C(=NOS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H17NO4S/c1-11-4-8-14(9-5-11)21(17,18)20-16-15-10-13(19-3)7-6-12(15)2/h4-9H,10H2,1-3H3
InChIKeyRLOBUVSTJMWMOK-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.94
Rot. Bonds4

About [(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate

[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate (PubChem CID 173099652) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is [(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate
PubChem CID173099652
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate
SMILESCOC1=CC=C(C)C(=NOS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H17NO4S/c1-11-4-8-14(9-5-11)21(17,18)20-16-15-10-13(19-3)7-6-12(15)2/h4-9H,10H2,1-3H3
InChIKeyRLOBUVSTJMWMOK-UHFFFAOYSA-N
XLogP2.94
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
[[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
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate
CID 87357979
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 22648636
[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate
CID 7314284
methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123663829
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206

Frequently Asked Questions

What is the IUPAC name of [(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate (CID 173099652) is [(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate is COC1=CC=C(C)C(=NOS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate?
The InChIKey is RLOBUVSTJMWMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-11-4-8-14(9-5-11)21(17,18)20-16-15-10-13(19-3)7-6-12(15)2/h4-9H,10H2,1-3H3.
What are the key properties of [(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate?
[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate has a molecular weight of 307.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 173099652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).