2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate

C19H32O10S2 — CID 171762771

IUPAC2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate
SMILESC=C(C)C(=O)OC(CS(=O)(=O)CCOC(=O)C(C)C)CS(=O)(=O)CCOC(=O)C(C)C
InChIInChI=1S/C19H32O10S2/c1-13(2)17(20)27-7-9-30(23,24)11-16(29-19(22)15(5)6)12-31(25,26)10-8-28-18(21)14(3)4/h13-14,16H,5,7-12H2,1-4,6H3
InChIKeyILDWPSMFTURBMU-UHFFFAOYSA-N
MW484.59 g/mol
LogP0.70
Rot. Bonds14

About 2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate

2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate (PubChem CID 171762771) has the molecular formula C19H32O10S2 and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate
PubChem CID171762771
Molecular FormulaC19H32O10S2
Molecular Weight484.59 g/mol
Exact Mass484.14
IUPAC Name2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate
SMILESC=C(C)C(=O)OC(CS(=O)(=O)CCOC(=O)C(C)C)CS(=O)(=O)CCOC(=O)C(C)C
InChIInChI=1S/C19H32O10S2/c1-13(2)17(20)27-7-9-30(23,24)11-16(29-19(22)15(5)6)12-31(25,26)10-8-28-18(21)14(3)4/h13-14,16H,5,7-12H2,1-4,6H3
InChIKeyILDWPSMFTURBMU-UHFFFAOYSA-N
XLogP0.70
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(2-propan-2-yloxycarbonyloxyethylsulfonyl)ethyl carbonate
CID 90011533
2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate
CID 171762673
lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
propan-2-yl 2-methylprop-2-enoate
CID 146421311
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
2-[2-(2-hydroxypropanoyloxy)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 59305982
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate
CID 168849718
1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate
CID 164750020

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate?
The IUPAC name of 2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate (CID 171762771) is 2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate.
What is the SMILES notation for 2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate?
The canonical SMILES for 2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate is C=C(C)C(=O)OC(CS(=O)(=O)CCOC(=O)C(C)C)CS(=O)(=O)CCOC(=O)C(C)C.
What is the InChIKey of 2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate?
The InChIKey is ILDWPSMFTURBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O10S2/c1-13(2)17(20)27-7-9-30(23,24)11-16(29-19(22)15(5)6)12-31(25,26)10-8-28-18(21)14(3)4/h13-14,16H,5,7-12H2,1-4,6H3.
What are the key properties of 2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate?
2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate has a molecular weight of 484.59 g/mol, XLogP of 0.70, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate is sourced from PubChem (CID 171762771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).