methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate

C13H13NO4S — CID 135005443

IUPACmethyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate
SMILES[C-]#[N+]C(C/C=C/C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO4S/c1-14-12(9-6-10-13(15)18-2)19(16,17)11-7-4-3-5-8-11/h3-8,10,12H,9H2,2H3/b10-6+
InChIKeyUWPJXYGCVHLBAX-UXBLZVDNSA-N
MW279.32 g/mol
LogP1.82
Rot. Bonds5

About methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate

methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate (PubChem CID 135005443) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate
PubChem CID135005443
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate
SMILES[C-]#[N+]C(C/C=C/C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO4S/c1-14-12(9-6-10-13(15)18-2)19(16,17)11-7-4-3-5-8-11/h3-8,10,12H,9H2,2H3/b10-6+
InChIKeyUWPJXYGCVHLBAX-UXBLZVDNSA-N
XLogP1.82
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate?
The IUPAC name of methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate (CID 135005443) is methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate.
What is the SMILES notation for methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate?
The canonical SMILES for methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate is [C-]#[N+]C(C/C=C/C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate?
The InChIKey is UWPJXYGCVHLBAX-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-14-12(9-6-10-13(15)18-2)19(16,17)11-7-4-3-5-8-11/h3-8,10,12H,9H2,2H3/b10-6+.
What are the key properties of methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate?
methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate has a molecular weight of 279.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(benzenesulfonyl)-5-isocyanopent-2-enoate is sourced from PubChem (CID 135005443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).