oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate

C18H28O4S — CID 14292099

IUPACoxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OCC2CO2)c(C(C)C)c1
InChIInChI=1S/C18H28O4S/c1-11(2)14-7-16(12(3)4)18(17(8-14)13(5)6)23(19,20)22-10-15-9-21-15/h7-8,11-13,15H,9-10H2,1-6H3
InChIKeyJGWXTQTXMUWTCO-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.16
Rot. Bonds7

About oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate

oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 14292099) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID14292099
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Nameoxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OCC2CO2)c(C(C)C)c1
InChIInChI=1S/C18H28O4S/c1-11(2)14-7-16(12(3)4)18(17(8-14)13(5)6)23(19,20)22-10-15-9-21-15/h7-8,11-13,15H,9-10H2,1-6H3
InChIKeyJGWXTQTXMUWTCO-UHFFFAOYSA-N
XLogP4.16
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
oxiran-2-ylmethyl 2-methylbenzenesulfonate
CID 18997202
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
[(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 23660571
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 14784013
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
CID 87443194
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
trimethyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridin-2-yl]silane
CID 25198015
oxido-oxo-sulfanylidene-[2,4,6-tri(propan-2-yl)phenyl]-λ6-sulfane
CID 59594085
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane
CID 87442501

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 14292099) is oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)OCC2CO2)c(C(C)C)c1.
What is the InChIKey of oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is JGWXTQTXMUWTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-11(2)14-7-16(12(3)4)18(17(8-14)13(5)6)23(19,20)22-10-15-9-21-15/h7-8,11-13,15H,9-10H2,1-6H3.
What are the key properties of oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate?
oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 340.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 14292099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).