[(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate

C13H15NO3S — CID 139841470

IUPAC[(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate
SMILESC=CC=C(C)C(=NOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H15NO3S/c1-4-8-11(2)13(14-17-18(3,15)16)12-9-6-5-7-10-12/h4-10H,1H2,2-3H3
InChIKeyMNDGFBPOIRGDST-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.50
Rot. Bonds5

About [(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate

[(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate (PubChem CID 139841470) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is [(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate.

Molecular Properties

Compound Name[(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate
PubChem CID139841470
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name[(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate
SMILESC=CC=C(C)C(=NOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H15NO3S/c1-4-8-11(2)13(14-17-18(3,15)16)12-9-6-5-7-10-12/h4-10H,1H2,2-3H3
InChIKeyMNDGFBPOIRGDST-UHFFFAOYSA-N
XLogP2.50
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Acetophenone oxime
CID 5464950
Acetophenonoxime
CID 69185
1-Phenyl-1-ethanone oxime
CID 5324612
N'-(1-phenylheptylidene)methanesulfonohydrazide
CID 5333778
N'-(1-phenylethylidene)methanesulfonohydrazide
CID 5339778
Methylphenyl glyoxime
CID 135434846
N'-[1-(4-methylphenyl)ethylidene]methanesulfonohydrazide
CID 5333863
N'-(1-phenylpropylidene)methanesulfonohydrazide
CID 5333653
(NE)-N-(3-phenylbut-3-en-2-ylidene)hydroxylamine
CID 9583274
N-(1-phenylpentylidene)hydroxylamine
CID 421352
Acetophenone, O-methyloxime
CID 6369935
1-Butanone, 1-phenyl-, oxime
CID 11979253

Frequently Asked Questions

What is the IUPAC name of [(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate?
The IUPAC name of [(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate (CID 139841470) is [(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate.
What is the SMILES notation for [(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate?
The canonical SMILES for [(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate is C=CC=C(C)C(=NOS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate?
The InChIKey is MNDGFBPOIRGDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-4-8-11(2)13(14-17-18(3,15)16)12-9-6-5-7-10-12/h4-10H,1H2,2-3H3.
What are the key properties of [(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate?
[(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate has a molecular weight of 265.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-1-phenylpenta-2,4-dienylidene)amino] methanesulfonate is sourced from PubChem (CID 139841470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).