[(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate

C14H17NO3S — CID 139841467

IUPAC[(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate
SMILESC=CC/C=C(C(\C)=N\OS(C)(=O)=O)/c1ccccc1
InChIInChI=1S/C14H17NO3S/c1-4-5-11-14(13-9-7-6-8-10-13)12(2)15-18-19(3,16)17/h4,6-11H,1,5H2,2-3H3/b14-11+,15-12+
InChIKeyYALBPIRQTXYQJN-LCPPQYOVSA-N
MW279.36 g/mol
LogP3.00
Rot. Bonds6

About [(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate

[(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate (PubChem CID 139841467) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is [(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate
PubChem CID139841467
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name[(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate
SMILESC=CC/C=C(C(\C)=N\OS(C)(=O)=O)/c1ccccc1
InChIInChI=1S/C14H17NO3S/c1-4-5-11-14(13-9-7-6-8-10-13)12(2)15-18-19(3,16)17/h4,6-11H,1,5H2,2-3H3/b14-11+,15-12+
InChIKeyYALBPIRQTXYQJN-LCPPQYOVSA-N
XLogP3.00
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.00
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
Phenylacetone ketoxime
CID 5911834
3-Methyl-4-phenyl-3-buten-2-one oxime
CID 6916168
1-Phenyl-1-ethanone oxime
CID 5324612
N'-(1-phenylheptylidene)methanesulfonohydrazide
CID 5333778
N'-(1-phenylethylidene)methanesulfonohydrazide
CID 5339778
Methylphenyl glyoxime
CID 135434846
1-Phenylpropan-2-one oxime
CID 5354597
N'-[1-(4-methylphenyl)ethylidene]methanesulfonohydrazide
CID 5333863
N'-(1-phenylpropylidene)methanesulfonohydrazide
CID 5333653
(NE)-N-[1-(4-butyltellanylphenyl)ethylidene]hydroxylamine
CID 155523984

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate?
The IUPAC name of [(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate (CID 139841467) is [(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate.
What is the SMILES notation for [(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate?
The canonical SMILES for [(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate is C=CC/C=C(C(\C)=N\OS(C)(=O)=O)/c1ccccc1.
What is the InChIKey of [(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate?
The InChIKey is YALBPIRQTXYQJN-LCPPQYOVSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-4-5-11-14(13-9-7-6-8-10-13)12(2)15-18-19(3,16)17/h4,6-11H,1,5H2,2-3H3/b14-11+,15-12+.
What are the key properties of [(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate?
[(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate has a molecular weight of 279.36 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3Z)-3-phenylhepta-3,6-dien-2-ylidene]amino] methanesulfonate is sourced from PubChem (CID 139841467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).