2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate

C13H13Cl3O5S — CID 15508959

IUPAC2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3O5S/c1-7(2)13(17)20-6-8(3)21-22(18,19)12-10(15)4-9(14)5-11(12)16/h4-5,8H,1,6H2,2-3H3
InChIKeyININUTHPEMCVPY-UHFFFAOYSA-N
MW387.67 g/mol
LogP3.86
Rot. Bonds6

About 2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate

2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate (PubChem CID 15508959) has the molecular formula C13H13Cl3O5S and a molecular weight of 387.67 g/mol. Its IUPAC name is 2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate
PubChem CID15508959
Molecular FormulaC13H13Cl3O5S
Molecular Weight387.67 g/mol
Exact Mass385.95
IUPAC Name2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3O5S/c1-7(2)13(17)20-6-8(3)21-22(18,19)12-10(15)4-9(14)5-11(12)16/h4-5,8H,1,6H2,2-3H3
InChIKeyININUTHPEMCVPY-UHFFFAOYSA-N
XLogP3.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.67
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate
CID 15508960
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
methyl-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phosphinic acid
CID 88872166
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70628472
2-[(4-methylphenyl)methoxy]propyl 2-methylprop-2-enoate
CID 59933632
1-(2-methylprop-2-enoyloxy)propan-2-yl sulfite
CID 175560298
2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate
CID 172597336
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate
CID 101166414
2,4,6-trichloro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616458
1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate
CID 156637950

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate (CID 15508959) is 2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)OS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate?
The InChIKey is ININUTHPEMCVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3O5S/c1-7(2)13(17)20-6-8(3)21-22(18,19)12-10(15)4-9(14)5-11(12)16/h4-5,8H,1,6H2,2-3H3.
What are the key properties of 2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate?
2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate has a molecular weight of 387.67 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trichlorophenyl)sulfonyloxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 15508959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).