[(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate

C14H19NO3S — CID 15581278

IUPAC[(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate
SMILESC=C(C)CCC/C(=N\OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-12(2)8-7-11-14(15-18-19(3,16)17)13-9-5-4-6-10-13/h4-6,9-10H,1,7-8,11H2,2-3H3/b15-14+
InChIKeyMGYDVQGZVAVYIO-CCEZHUSRSA-N
MW281.38 g/mol
LogP3.11
Rot. Bonds7

About [(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate

[(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate (PubChem CID 15581278) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is [(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate.

Molecular Properties

Compound Name[(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate
PubChem CID15581278
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name[(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate
SMILESC=C(C)CCC/C(=N\OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-12(2)8-7-11-14(15-18-19(3,16)17)13-9-5-4-6-10-13/h4-6,9-10H,1,7-8,11H2,2-3H3/b15-14+
InChIKeyMGYDVQGZVAVYIO-CCEZHUSRSA-N
XLogP3.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Acetophenone oxime
CID 5464950
Acetophenonoxime
CID 69185
1-Phenyl-1-ethanone oxime
CID 5324612
(1Z)-1-(4-Methylphenyl)ethanone oxime
CID 5385523
N'-(1-phenylheptylidene)methanesulfonohydrazide
CID 5333778
N'-(1-phenylethylidene)methanesulfonohydrazide
CID 5339778
Methylphenyl glyoxime
CID 135434846
Acetophenone, 4'-ethyl-, oxime
CID 5356505
N'-[1-(4-methylphenyl)ethylidene]methanesulfonohydrazide
CID 5333863
N'-(1-phenylpropylidene)methanesulfonohydrazide
CID 5333653
(NE)-N-[1-(4-butyltellanylphenyl)ethylidene]hydroxylamine
CID 155523984
(NE)-N-[1-(3-butyltellanylphenyl)ethylidene]hydroxylamine
CID 155564910

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate?
The IUPAC name of [(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate (CID 15581278) is [(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate.
What is the SMILES notation for [(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate?
The canonical SMILES for [(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate is C=C(C)CCC/C(=N\OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate?
The InChIKey is MGYDVQGZVAVYIO-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-12(2)8-7-11-14(15-18-19(3,16)17)13-9-5-4-6-10-13/h4-6,9-10H,1,7-8,11H2,2-3H3/b15-14+.
What are the key properties of [(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate?
[(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate has a molecular weight of 281.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-methyl-1-phenylhex-5-enylidene)amino] methanesulfonate is sourced from PubChem (CID 15581278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).