3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate

C14H22O9S2 — CID 174759874

IUPAC3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCS(=O)(=O)OCCCS(=O)(=O)OC(=O)C(=C)C
InChIInChI=1S/C14H22O9S2/c1-11(2)13(15)21-7-5-9-24(17,18)22-8-6-10-25(19,20)23-14(16)12(3)4/h1,3,5-10H2,2,4H3
InChIKeyMKYNXNBHZWFQIX-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.68
Rot. Bonds12

About 3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate

3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate (PubChem CID 174759874) has the molecular formula C14H22O9S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
PubChem CID174759874
Molecular FormulaC14H22O9S2
Molecular Weight398.46 g/mol
Exact Mass398.07
IUPAC Name3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCS(=O)(=O)OCCCS(=O)(=O)OC(=O)C(=C)C
InChIInChI=1S/C14H22O9S2/c1-11(2)13(15)21-7-5-9-24(17,18)22-8-6-10-25(19,20)23-14(16)12(3)4/h1,3,5-10H2,2,4H3
InChIKeyMKYNXNBHZWFQIX-UHFFFAOYSA-N
XLogP0.68
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate
CID 122613105
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
3-butan-2-ylsulfonyloxypropyl 2-methylprop-2-enoate
CID 174805251
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate (CID 174759874) is 3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCS(=O)(=O)OCCCS(=O)(=O)OC(=O)C(=C)C.
What is the InChIKey of 3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate?
The InChIKey is MKYNXNBHZWFQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9S2/c1-11(2)13(15)21-7-5-9-24(17,18)22-8-6-10-25(19,20)23-14(16)12(3)4/h1,3,5-10H2,2,4H3.
What are the key properties of 3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate?
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate has a molecular weight of 398.46 g/mol, XLogP of 0.68, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 174759874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).