1,3-diethoxypropan-2-yl methanesulfonate

C8H18O5S — CID 22595783

IUPAC1,3-diethoxypropan-2-yl methanesulfonate
SMILESCCOCC(COCC)OS(C)(=O)=O
InChIInChI=1S/C8H18O5S/c1-4-11-6-8(7-12-5-2)13-14(3,9)10/h8H,4-7H2,1-3H3
InChIKeyQEHQCXMJJUQZMG-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.40
Rot. Bonds8

About 1,3-diethoxypropan-2-yl methanesulfonate

1,3-diethoxypropan-2-yl methanesulfonate (PubChem CID 22595783) has the molecular formula C8H18O5S and a molecular weight of 226.29 g/mol. Its IUPAC name is 1,3-diethoxypropan-2-yl methanesulfonate.

Molecular Properties

Compound Name1,3-diethoxypropan-2-yl methanesulfonate
PubChem CID22595783
Molecular FormulaC8H18O5S
Molecular Weight226.29 g/mol
Exact Mass226.09
IUPAC Name1,3-diethoxypropan-2-yl methanesulfonate
SMILESCCOCC(COCC)OS(C)(=O)=O
InChIInChI=1S/C8H18O5S/c1-4-11-6-8(7-12-5-2)13-14(3,9)10/h8H,4-7H2,1-3H3
InChIKeyQEHQCXMJJUQZMG-UHFFFAOYSA-N
XLogP0.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxypropan-2-yl methanesulfonate?
The IUPAC name of 1,3-diethoxypropan-2-yl methanesulfonate (CID 22595783) is 1,3-diethoxypropan-2-yl methanesulfonate.
What is the SMILES notation for 1,3-diethoxypropan-2-yl methanesulfonate?
The canonical SMILES for 1,3-diethoxypropan-2-yl methanesulfonate is CCOCC(COCC)OS(C)(=O)=O.
What is the InChIKey of 1,3-diethoxypropan-2-yl methanesulfonate?
The InChIKey is QEHQCXMJJUQZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5S/c1-4-11-6-8(7-12-5-2)13-14(3,9)10/h8H,4-7H2,1-3H3.
What are the key properties of 1,3-diethoxypropan-2-yl methanesulfonate?
1,3-diethoxypropan-2-yl methanesulfonate has a molecular weight of 226.29 g/mol, XLogP of 0.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxypropan-2-yl methanesulfonate is sourced from PubChem (CID 22595783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).