2-(3-methylbutoxy)ethyl ethanesulfonate

C9H20O4S — CID 139845377

IUPAC2-(3-methylbutoxy)ethyl ethanesulfonate
SMILESCCS(=O)(=O)OCCOCCC(C)C
InChIInChI=1S/C9H20O4S/c1-4-14(10,11)13-8-7-12-6-5-9(2)3/h9H,4-8H2,1-3H3
InChIKeyFNWLQRIARBDEEJ-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.42
Rot. Bonds8

About 2-(3-methylbutoxy)ethyl ethanesulfonate

2-(3-methylbutoxy)ethyl ethanesulfonate (PubChem CID 139845377) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethyl ethanesulfonate.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethyl ethanesulfonate
PubChem CID139845377
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name2-(3-methylbutoxy)ethyl ethanesulfonate
SMILESCCS(=O)(=O)OCCOCCC(C)C
InChIInChI=1S/C9H20O4S/c1-4-14(10,11)13-8-7-12-6-5-9(2)3/h9H,4-8H2,1-3H3
InChIKeyFNWLQRIARBDEEJ-UHFFFAOYSA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.42
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-(4-Fluorosulfonyl-2-methylbutoxy)-3-methylbutane-1-sulfonyl fluoride
CID 175156223
Sulfoisoamyl ether
CID 129803299
2-[2-(2-Butoxyethoxy)ethoxy]ethane-1-sulfonyl fluoride
CID 165461040
4-Butoxybutane-1-sulfonate
CID 21488215
2-(2-Butoxyethoxy)ethanesulfinate
CID 21612850
Methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate
CID 22981846
Methyl 2-(2-ethylbutoxy)-1-hydroxyethanesulfonate
CID 53709978
4-(2-Ethoxyethoxy)butane-1-sulfonic acid
CID 54532302
Tert-butyl 2-[2-(2-methoxyethoxy)ethoxy]ethanesulfonate
CID 58408706
Tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate
CID 58408956
4-(2-Methoxyethoxy)butane-1-sulfonate
CID 59763053

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)ethyl ethanesulfonate?
The IUPAC name of 2-(3-methylbutoxy)ethyl ethanesulfonate (CID 139845377) is 2-(3-methylbutoxy)ethyl ethanesulfonate.
What is the SMILES notation for 2-(3-methylbutoxy)ethyl ethanesulfonate?
The canonical SMILES for 2-(3-methylbutoxy)ethyl ethanesulfonate is CCS(=O)(=O)OCCOCCC(C)C.
What is the InChIKey of 2-(3-methylbutoxy)ethyl ethanesulfonate?
The InChIKey is FNWLQRIARBDEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-4-14(10,11)13-8-7-12-6-5-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 2-(3-methylbutoxy)ethyl ethanesulfonate?
2-(3-methylbutoxy)ethyl ethanesulfonate has a molecular weight of 224.32 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)ethyl ethanesulfonate is sourced from PubChem (CID 139845377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).