[4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate

C12H15NO4S — CID 141018323

IUPAC[4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate
SMILESCOc1ccc(C=CC(C)=NOS(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-10(13-17-18(3,14)15)4-5-11-6-8-12(16-2)9-7-11/h4-9H,1-3H3
InChIKeyHYOVLXOMQRKOND-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.06
Rot. Bonds5

About [4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate

[4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate (PubChem CID 141018323) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate
PubChem CID141018323
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name[4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate
SMILESCOc1ccc(C=CC(C)=NOS(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-10(13-17-18(3,14)15)4-5-11-6-8-12(16-2)9-7-11/h4-9H,1-3H3
InChIKeyHYOVLXOMQRKOND-UHFFFAOYSA-N
XLogP2.06
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.06
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate?
The IUPAC name of [4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate (CID 141018323) is [4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate.
What is the SMILES notation for [4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate?
The canonical SMILES for [4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate is COc1ccc(C=CC(C)=NOS(C)(=O)=O)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate?
The InChIKey is HYOVLXOMQRKOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-10(13-17-18(3,14)15)4-5-11-6-8-12(16-2)9-7-11/h4-9H,1-3H3.
What are the key properties of [4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate?
[4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate has a molecular weight of 269.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate is sourced from PubChem (CID 141018323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).