methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate

C15H18O5S — CID 15437508

IUPACmethyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate
SMILESC=C=COCCCC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O5S/c1-3-11-20-12-7-10-14(15(16)19-2)21(17,18)13-8-5-4-6-9-13/h4-6,8-9,11,14H,1,7,10,12H2,2H3
InChIKeyVIZBQZVMPXIKCX-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.10
Rot. Bonds8

About methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate

methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate (PubChem CID 15437508) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate
PubChem CID15437508
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Namemethyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate
SMILESC=C=COCCCC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O5S/c1-3-11-20-12-7-10-14(15(16)19-2)21(17,18)13-8-5-4-6-9-13/h4-6,8-9,11,14H,1,7,10,12H2,2H3
InChIKeyVIZBQZVMPXIKCX-UHFFFAOYSA-N
XLogP2.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Methyl 2-(benzenesulfonyl)-2-fluoroacetate
CID 14929166
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate (CID 15437508) is methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate is C=C=COCCCC(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate?
The InChIKey is VIZBQZVMPXIKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-3-11-20-12-7-10-14(15(16)19-2)21(17,18)13-8-5-4-6-9-13/h4-6,8-9,11,14H,1,7,10,12H2,2H3.
What are the key properties of methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate?
methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate has a molecular weight of 310.37 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate is sourced from PubChem (CID 15437508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).