methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate

C14H18O6S — CID 11045251

IUPACmethyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate
SMILESCOCOC(C)/C=C(\C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O6S/c1-11(20-10-18-2)9-13(14(15)19-3)21(16,17)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3/b13-9+
InChIKeyYJMWSJYKKLVEDR-UKTHLTGXSA-N
MW314.36 g/mol
LogP1.53
Rot. Bonds7

About methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate

methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate (PubChem CID 11045251) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate
PubChem CID11045251
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Namemethyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate
SMILESCOCOC(C)/C=C(\C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O6S/c1-11(20-10-18-2)9-13(14(15)19-3)21(16,17)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3/b13-9+
InChIKeyYJMWSJYKKLVEDR-UKTHLTGXSA-N
XLogP1.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate (CID 11045251) is methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate is COCOC(C)/C=C(\C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate?
The InChIKey is YJMWSJYKKLVEDR-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H18O6S/c1-11(20-10-18-2)9-13(14(15)19-3)21(16,17)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3/b13-9+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate?
methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate has a molecular weight of 314.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)-4-(methoxymethoxy)pent-2-enoate is sourced from PubChem (CID 11045251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).