4-(2-methylpropoxy)butyl ethanesulfonate

C10H22O4S — CID 139845461

IUPAC4-(2-methylpropoxy)butyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCCOCC(C)C
InChIInChI=1S/C10H22O4S/c1-4-15(11,12)14-8-6-5-7-13-9-10(2)3/h10H,4-9H2,1-3H3
InChIKeyABQGDXYLVAAUHT-UHFFFAOYSA-N
MW238.35 g/mol
LogP1.81
Rot. Bonds9

About 4-(2-methylpropoxy)butyl ethanesulfonate

4-(2-methylpropoxy)butyl ethanesulfonate (PubChem CID 139845461) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-(2-methylpropoxy)butyl ethanesulfonate.

Molecular Properties

Compound Name4-(2-methylpropoxy)butyl ethanesulfonate
PubChem CID139845461
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Name4-(2-methylpropoxy)butyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCCOCC(C)C
InChIInChI=1S/C10H22O4S/c1-4-15(11,12)14-8-6-5-7-13-9-10(2)3/h10H,4-9H2,1-3H3
InChIKeyABQGDXYLVAAUHT-UHFFFAOYSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Isoamylsultone
CID 22597177
4-Butoxybutane-1-sulfonyl chloride
CID 64199761
Sodium 4-butoxybutane-1-sulfonate
CID 101396210
Butane-1,4-diyl bis(3-methylbutane-1-sulfonate)
CID 229685
4-Ethylsulfonyloxybutyl ethanesulfonate
CID 229587
1-Butanesulfonic acid,4-butanediyl ester
CID 229683
Sulfoisoamyl ether
CID 129803299
Ethylmethoxy ethoxyethyl sulfone
CID 171904711
Butane-1,4-diyl bis(2-methylpropane-1-sulfonate)
CID 229684
4-Propylsulfonyloxybutyl propane-1-sulfonate
CID 319127
4-Propan-2-ylsulfonyloxybutyl propane-2-sulfonate
CID 18435281
4-Butoxybutane-1-sulfonic acid
CID 19077030

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)butyl ethanesulfonate?
The IUPAC name of 4-(2-methylpropoxy)butyl ethanesulfonate (CID 139845461) is 4-(2-methylpropoxy)butyl ethanesulfonate.
What is the SMILES notation for 4-(2-methylpropoxy)butyl ethanesulfonate?
The canonical SMILES for 4-(2-methylpropoxy)butyl ethanesulfonate is CCS(=O)(=O)OCCCCOCC(C)C.
What is the InChIKey of 4-(2-methylpropoxy)butyl ethanesulfonate?
The InChIKey is ABQGDXYLVAAUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S/c1-4-15(11,12)14-8-6-5-7-13-9-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 4-(2-methylpropoxy)butyl ethanesulfonate?
4-(2-methylpropoxy)butyl ethanesulfonate has a molecular weight of 238.35 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)butyl ethanesulfonate is sourced from PubChem (CID 139845461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).