[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate

C17H19NO4S — CID 7314284

IUPAC[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate
SMILESCC1=C/C(=N/OS(=O)(=O)c2ccc(C)cc2)[C@@H]2[C@@H](C1=O)C2(C)C
InChIInChI=1S/C17H19NO4S/c1-10-5-7-12(8-6-10)23(20,21)22-18-13-9-11(2)16(19)15-14(13)17(15,3)4/h5-9,14-15H,1-4H3/b18-13-/t14-,15+/m1/s1
InChIKeyIXDVQGKPDYCHGA-BDEOENBDSA-N
MW333.41 g/mol
LogP2.86
Rot. Bonds3

About [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate

[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate (PubChem CID 7314284) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate
PubChem CID7314284
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate
SMILESCC1=C/C(=N/OS(=O)(=O)c2ccc(C)cc2)[C@@H]2[C@@H](C1=O)C2(C)C
InChIInChI=1S/C17H19NO4S/c1-10-5-7-12(8-6-10)23(20,21)22-18-13-9-11(2)16(19)15-14(13)17(15,3)4/h5-9,14-15H,1-4H3/b18-13-/t14-,15+/m1/s1
InChIKeyIXDVQGKPDYCHGA-BDEOENBDSA-N
XLogP2.86
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.86
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'}

Analyze [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

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
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
(4-methylphenyl)sulfonyl sulfate
CID 23103740
[(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate
CID 70676573
[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate
CID 173099652
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
[(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate
CID 23246752
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate
CID 177498191
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate (CID 7314284) is [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate is CC1=C/C(=N/OS(=O)(=O)c2ccc(C)cc2)[C@@H]2[C@@H](C1=O)C2(C)C.
What is the InChIKey of [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is IXDVQGKPDYCHGA-BDEOENBDSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10-5-7-12(8-6-10)23(20,21)22-18-13-9-11(2)16(19)15-14(13)17(15,3)4/h5-9,14-15H,1-4H3/b18-13-/t14-,15+/m1/s1.
What are the key properties of [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 333.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 7314284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).