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

C14H20O4S — CID 139638700

IUPACpropyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate
SMILESCCCOS(=O)c1ccc(OC(C)(C)C2CO2)cc1
InChIInChI=1S/C14H20O4S/c1-4-9-17-19(15)12-7-5-11(6-8-12)18-14(2,3)13-10-16-13/h5-8,13H,4,9-10H2,1-3H3
InChIKeyCWYZWYSVUINRPD-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.69
Rot. Bonds7

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

propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate (PubChem CID 139638700) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate.

Molecular Properties

Compound Namepropyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate
PubChem CID139638700
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Namepropyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate
SMILESCCCOS(=O)c1ccc(OC(C)(C)C2CO2)cc1
InChIInChI=1S/C14H20O4S/c1-4-9-17-19(15)12-7-5-11(6-8-12)18-14(2,3)13-10-16-13/h5-8,13H,4,9-10H2,1-3H3
InChIKeyCWYZWYSVUINRPD-UHFFFAOYSA-N
XLogP2.69
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.69
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

ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate
CID 139638572
N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide
CID 139638530
pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate
CID 139638554
N-cyclohexyl-4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinamide
CID 139639195
butyl 4-nitrobenzenesulfinate
CID 86164015
(2S)-2-[2-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxirane
CID 123212329
3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol
CID 139639259
4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide
CID 139639346
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane
CID 86112791
5-propyl-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 22876727
4-(oxiran-2-ylmethoxy)benzenesulfinate
CID 167077940

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate?
The IUPAC name of propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate (CID 139638700) is propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate.
What is the SMILES notation for propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate?
The canonical SMILES for propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate is CCCOS(=O)c1ccc(OC(C)(C)C2CO2)cc1.
What is the InChIKey of propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate?
The InChIKey is CWYZWYSVUINRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-4-9-17-19(15)12-7-5-11(6-8-12)18-14(2,3)13-10-16-13/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate?
propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate has a molecular weight of 284.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate is sourced from PubChem (CID 139638700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).