3-(3-methylbutoxy)propyl ethanesulfonate

C10H22O4S — CID 139845315

IUPAC3-(3-methylbutoxy)propyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCOCCC(C)C
InChIInChI=1S/C10H22O4S/c1-4-15(11,12)14-8-5-7-13-9-6-10(2)3/h10H,4-9H2,1-3H3
InChIKeyNHXYGNLIJYSJRQ-UHFFFAOYSA-N
MW238.35 g/mol
LogP1.81
Rot. Bonds9

About 3-(3-methylbutoxy)propyl ethanesulfonate

3-(3-methylbutoxy)propyl ethanesulfonate (PubChem CID 139845315) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-(3-methylbutoxy)propyl ethanesulfonate.

Molecular Properties

Compound Name3-(3-methylbutoxy)propyl ethanesulfonate
PubChem CID139845315
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Name3-(3-methylbutoxy)propyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCOCCC(C)C
InChIInChI=1S/C10H22O4S/c1-4-15(11,12)14-8-5-7-13-9-6-10(2)3/h10H,4-9H2,1-3H3
InChIKeyNHXYGNLIJYSJRQ-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

3-methylbutyl ethanesulfonate
CID 139845432
3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
1-(2-ethoxyethoxy)-3-methylbutane;1-(3-ethoxypropoxy)-3-methylbutane
CID 161271742
2-(2-butoxyethoxy)ethyl ethanesulfonate
CID 139845349
1-(3-methoxypropoxy)-3-methylbutane
CID 18925853
3-methyl-1-[3-(2-methylpropoxy)propoxy]butane
CID 171414218
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
pentyl ethanesulfonate
CID 19609002
1-[2-(3-methylbutoxy)ethoxy]tetradecane
CID 59344673
6-methylheptyl 6-methylheptane-1-sulfonate
CID 87243224

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)propyl ethanesulfonate?
The IUPAC name of 3-(3-methylbutoxy)propyl ethanesulfonate (CID 139845315) is 3-(3-methylbutoxy)propyl ethanesulfonate.
What is the SMILES notation for 3-(3-methylbutoxy)propyl ethanesulfonate?
The canonical SMILES for 3-(3-methylbutoxy)propyl ethanesulfonate is CCS(=O)(=O)OCCCOCCC(C)C.
What is the InChIKey of 3-(3-methylbutoxy)propyl ethanesulfonate?
The InChIKey is NHXYGNLIJYSJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S/c1-4-15(11,12)14-8-5-7-13-9-6-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 3-(3-methylbutoxy)propyl ethanesulfonate?
3-(3-methylbutoxy)propyl 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 3-(3-methylbutoxy)propyl ethanesulfonate is sourced from PubChem (CID 139845315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).