4-(2-ethoxyethoxy)butane-1-sulfonic acid

C8H18O5S — CID 54532302

IUPAC4-(2-ethoxyethoxy)butane-1-sulfonic acid
SMILESCCOCCOCCCCS(=O)(=O)O
InChIInChI=1S/C8H18O5S/c1-2-12-6-7-13-5-3-4-8-14(9,10)11/h2-8H2,1H3,(H,9,10,11)
InChIKeyNPIWKSXZCQKMMT-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.71
Rot. Bonds9

About 4-(2-ethoxyethoxy)butane-1-sulfonic acid

4-(2-ethoxyethoxy)butane-1-sulfonic acid (PubChem CID 54532302) has the molecular formula C8H18O5S and a molecular weight of 226.29 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)butane-1-sulfonic acid
PubChem CID54532302
Molecular FormulaC8H18O5S
Molecular Weight226.29 g/mol
Exact Mass226.09
IUPAC Name4-(2-ethoxyethoxy)butane-1-sulfonic acid
SMILESCCOCCOCCCCS(=O)(=O)O
InChIInChI=1S/C8H18O5S/c1-2-12-6-7-13-5-3-4-8-14(9,10)11/h2-8H2,1H3,(H,9,10,11)
InChIKeyNPIWKSXZCQKMMT-UHFFFAOYSA-N
XLogP0.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,4'-Oxybis[1-butanesulfonic acid]
CID 12856218
4-Ethoxy-1-butanesulfonic acid
CID 407195
3-Butoxy-1-propanesulphonic acid
CID 57165991
Sodium 4-butoxybutane-1-sulfonate
CID 101396210
3-Butoxy-2-hydroxypropane-1-sulfonic acid
CID 100902
2-(2-Methoxyethoxy)ethyl ethanesulfonate
CID 139845445
4-[2-(4-Sulfobutoxy)ethoxy]butane-1-sulfonic acid
CID 175044
2-[2-(2-Butoxyethoxy)ethoxy]ethane-1-sulfonyl fluoride
CID 165461040
Sodium 4-ethoxybutane-1-sulfonic acid
CID 24180925
3-[2-(2-Methoxyethoxy)ethoxy]propane-1-sulfonic Acid
CID 12419106
3-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid
CID 12419110
2-Butoxyethanesulfonic acid
CID 12729688

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(2-ethoxyethoxy)butane-1-sulfonic acid (CID 54532302) is 4-(2-ethoxyethoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2-ethoxyethoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(2-ethoxyethoxy)butane-1-sulfonic acid is CCOCCOCCCCS(=O)(=O)O.
What is the InChIKey of 4-(2-ethoxyethoxy)butane-1-sulfonic acid?
The InChIKey is NPIWKSXZCQKMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5S/c1-2-12-6-7-13-5-3-4-8-14(9,10)11/h2-8H2,1H3,(H,9,10,11).
What are the key properties of 4-(2-ethoxyethoxy)butane-1-sulfonic acid?
4-(2-ethoxyethoxy)butane-1-sulfonic acid has a molecular weight of 226.29 g/mol, XLogP of 0.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)butane-1-sulfonic acid is sourced from PubChem (CID 54532302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).