1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate

C15H18O6S — CID 156637950

IUPAC1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O6S/c1-11(2)15(17)21-12(3)9-20-14(16)10-22(18,19)13-7-5-4-6-8-13/h4-8,12H,1,9-10H2,2-3H3
InChIKeyOFIHPMQMBQPWPA-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.51
Rot. Bonds7

About 1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate

1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate (PubChem CID 156637950) has the molecular formula C15H18O6S and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate
PubChem CID156637950
Molecular FormulaC15H18O6S
Molecular Weight326.37 g/mol
Exact Mass326.08
IUPAC Name1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O6S/c1-11(2)15(17)21-12(3)9-20-14(16)10-22(18,19)13-7-5-4-6-8-13/h4-8,12H,1,9-10H2,2-3H3
InChIKeyOFIHPMQMBQPWPA-UHFFFAOYSA-N
XLogP1.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
2-(2-methylprop-2-enoyloxy)propyl-phenylcarbamic acid
CID 23221364
4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid
CID 88730575
4-aminopentan-2-yl 2-methylprop-2-enoate;diphenylmethanone
CID 175127791
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium
CID 157452640
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate
CID 88527554
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate (CID 156637950) is 1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)COC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate?
The InChIKey is OFIHPMQMBQPWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6S/c1-11(2)15(17)21-12(3)9-20-14(16)10-22(18,19)13-7-5-4-6-8-13/h4-8,12H,1,9-10H2,2-3H3.
What are the key properties of 1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate?
1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate has a molecular weight of 326.37 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 156637950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).