methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate

C10H22O5S — CID 59789561

IUPACmethyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate
SMILESCCC(C)OCCOCCCS(=O)(=O)OC
InChIInChI=1S/C10H22O5S/c1-4-10(2)15-8-7-14-6-5-9-16(11,12)13-3/h10H,4-9H2,1-3H3
InChIKeyZUBWVUFEMGGZLY-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.18
Rot. Bonds10

About methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate

methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate (PubChem CID 59789561) has the molecular formula C10H22O5S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate
PubChem CID59789561
Molecular FormulaC10H22O5S
Molecular Weight254.35 g/mol
Exact Mass254.12
IUPAC Namemethyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate
SMILESCCC(C)OCCOCCCS(=O)(=O)OC
InChIInChI=1S/C10H22O5S/c1-4-10(2)15-8-7-14-6-5-9-16(11,12)13-3/h10H,4-9H2,1-3H3
InChIKeyZUBWVUFEMGGZLY-UHFFFAOYSA-N
XLogP1.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate?
The IUPAC name of methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate (CID 59789561) is methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate.
What is the SMILES notation for methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate?
The canonical SMILES for methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate is CCC(C)OCCOCCCS(=O)(=O)OC.
What is the InChIKey of methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate?
The InChIKey is ZUBWVUFEMGGZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O5S/c1-4-10(2)15-8-7-14-6-5-9-16(11,12)13-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate?
methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate has a molecular weight of 254.35 g/mol, XLogP of 1.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate is sourced from PubChem (CID 59789561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).