ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate

C13H18O4S — CID 139638572

IUPACethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate
SMILESCCOS(=O)c1ccc(OC(C)(C)C2CO2)cc1
InChIInChI=1S/C13H18O4S/c1-4-16-18(14)11-7-5-10(6-8-11)17-13(2,3)12-9-15-12/h5-8,12H,4,9H2,1-3H3
InChIKeyUIADCMCAFSZYFS-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.30
Rot. Bonds6

About ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate

ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate (PubChem CID 139638572) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate.

Molecular Properties

Compound Nameethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate
PubChem CID139638572
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate
SMILESCCOS(=O)c1ccc(OC(C)(C)C2CO2)cc1
InChIInChI=1S/C13H18O4S/c1-4-16-18(14)11-7-5-10(6-8-11)17-13(2,3)12-9-15-12/h5-8,12H,4,9H2,1-3H3
InChIKeyUIADCMCAFSZYFS-UHFFFAOYSA-N
XLogP2.30
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate
CID 139638700
N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide
CID 139638530
N-cyclohexyl-4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinamide
CID 139639195
pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate
CID 139638554
(2S)-2-[2-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxirane
CID 123212329
3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol
CID 139639259
4-(oxiran-2-ylmethoxy)benzenesulfinate
CID 167077940
[1,2,2,2-tetraethoxy-1-[4-[2-[4-[1,2,2,2-tetraethoxy-1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 2-methylprop-2-enoate
CID 54387350
2-(2-methyl-1-phenoxybutan-2-yl)oxirane
CID 141209391
N-ethyl-4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfinamide
CID 139639198
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
CID 139638744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate?
The IUPAC name of ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate (CID 139638572) is ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate.
What is the SMILES notation for ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate?
The canonical SMILES for ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate is CCOS(=O)c1ccc(OC(C)(C)C2CO2)cc1.
What is the InChIKey of ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate?
The InChIKey is UIADCMCAFSZYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-4-16-18(14)11-7-5-10(6-8-11)17-13(2,3)12-9-15-12/h5-8,12H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate?
ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate has a molecular weight of 270.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate is sourced from PubChem (CID 139638572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).