2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate

C16H22O7S — CID 159519507

IUPAC2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
SMILESC(OCC1CO1)C1CO1.Cc1ccc(S(=O)(=O)OCC2CO2)cc1
InChIInChI=1S/C10H12O4S.C6H10O3/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9;1(5-3-8-5)7-2-6-4-9-6/h2-5,9H,6-7H2,1H3;5-6H,1-4H2
InChIKeyMBPZDOCXANCZCC-UHFFFAOYSA-N
MW358.41 g/mol
LogP0.90
Rot. Bonds8

About 2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate

2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 159519507) has the molecular formula C16H22O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
PubChem CID159519507
Molecular FormulaC16H22O7S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Name2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
SMILESC(OCC1CO1)C1CO1.Cc1ccc(S(=O)(=O)OCC2CO2)cc1
InChIInChI=1S/C10H12O4S.C6H10O3/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9;1(5-3-8-5)7-2-6-4-9-6/h2-5,9H,6-7H2,1H3;5-6H,1-4H2
InChIKeyMBPZDOCXANCZCC-UHFFFAOYSA-N
XLogP0.90
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 87579253
[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane
CID 157192430
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
ethane-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane;1,4-xylene
CID 126511442
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate (CID 159519507) is 2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate is C(OCC1CO1)C1CO1.Cc1ccc(S(=O)(=O)OCC2CO2)cc1.
What is the InChIKey of 2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is MBPZDOCXANCZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S.C6H10O3/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9;1(5-3-8-5)7-2-6-4-9-6/h2-5,9H,6-7H2,1H3;5-6H,1-4H2.
What are the key properties of 2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate?
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 358.41 g/mol, XLogP of 0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159519507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).