[2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

C21H32O6S — CID 73007277

IUPAC[2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)OC2CCC(C)(C)OC2CCCCO2)cc1
InChIInChI=1S/C21H32O6S/c1-16-8-10-17(11-9-16)28(22,23)25-15-21(4)18(26-21)12-13-20(2,3)27-19-7-5-6-14-24-19/h8-11,18-19H,5-7,12-15H2,1-4H3
InChIKeyDJHDJEQKJTZUKO-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.96
Rot. Bonds9

About [2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

[2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 73007277) has the molecular formula C21H32O6S and a molecular weight of 412.55 g/mol. Its IUPAC name is [2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID73007277
Molecular FormulaC21H32O6S
Molecular Weight412.55 g/mol
Exact Mass412.19
IUPAC Name[2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)OC2CCC(C)(C)OC2CCCCO2)cc1
InChIInChI=1S/C21H32O6S/c1-16-8-10-17(11-9-16)28(22,23)25-15-21(4)18(26-21)12-13-20(2,3)27-19-7-5-6-14-24-19/h8-11,18-19H,5-7,12-15H2,1-4H3
InChIKeyDJHDJEQKJTZUKO-UHFFFAOYSA-N
XLogP3.96
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 73007277) is [2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C)OC2CCC(C)(C)OC2CCCCO2)cc1.
What is the InChIKey of [2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is DJHDJEQKJTZUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6S/c1-16-8-10-17(11-9-16)28(22,23)25-15-21(4)18(26-21)12-13-20(2,3)27-19-7-5-6-14-24-19/h8-11,18-19H,5-7,12-15H2,1-4H3.
What are the key properties of [2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
[2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 412.55 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 73007277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).