[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate

C21H25NO4S2 — CID 123741908

IUPAC[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
SMILESCCCCCC/C(=N/OS(C)(=O)=O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H25NO4S2/c1-3-4-5-9-12-20(22-26-28(2,24)25)21(23)17-13-15-19(16-14-17)27-18-10-7-6-8-11-18/h6-8,10-11,13-16H,3-5,9,12H2,1-2H3/b22-20-
InChIKeyIAPHAGODPXOREX-XDOYNYLZSA-N
MW419.57 g/mol
LogP5.32
Rot. Bonds11

About [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate

[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate (PubChem CID 123741908) has the molecular formula C21H25NO4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
PubChem CID123741908
Molecular FormulaC21H25NO4S2
Molecular Weight419.57 g/mol
Exact Mass419.12
IUPAC Name[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
SMILESCCCCCC/C(=N/OS(C)(=O)=O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H25NO4S2/c1-3-4-5-9-12-20(22-26-28(2,24)25)21(23)17-13-15-19(16-14-17)27-18-10-7-6-8-11-18/h6-8,10-11,13-16H,3-5,9,12H2,1-2H3/b22-20-
InChIKeyIAPHAGODPXOREX-XDOYNYLZSA-N
XLogP5.32
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate with MolForge

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Related Compounds

(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
CID 172847601
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate
CID 143968424
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
CID 175013412
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
(4-phenylsulfanylphenyl) octanoate
CID 173421356
[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
CID 174717450
[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 155002677

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate (CID 123741908) is [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate is CCCCCC/C(=N/OS(C)(=O)=O)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate?
The InChIKey is IAPHAGODPXOREX-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H25NO4S2/c1-3-4-5-9-12-20(22-26-28(2,24)25)21(23)17-13-15-19(16-14-17)27-18-10-7-6-8-11-18/h6-8,10-11,13-16H,3-5,9,12H2,1-2H3/b22-20-.
What are the key properties of [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate?
[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate has a molecular weight of 419.57 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate is sourced from PubChem (CID 123741908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).