3-ethoxybutane-1-sulfonic acid

C6H14O4S — CID 89375212

IUPAC3-ethoxybutane-1-sulfonic acid
SMILESCCOC(C)CCS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-3-10-6(2)4-5-11(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)
InChIKeyFWSIAPARTDRKIF-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.69
Rot. Bonds5

About 3-ethoxybutane-1-sulfonic acid

3-ethoxybutane-1-sulfonic acid (PubChem CID 89375212) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-ethoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethoxybutane-1-sulfonic acid
PubChem CID89375212
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name3-ethoxybutane-1-sulfonic acid
SMILESCCOC(C)CCS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-3-10-6(2)4-5-11(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)
InChIKeyFWSIAPARTDRKIF-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
3-(6-fluorohexoxy)butane-1-sulfonic acid
CID 101285306
sodium;2-ethoxydodecane;hydride;sulfuric acid
CID 173094460
CID 87787087
CID 87787087
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
2-ethoxypropylsulfamic acid
CID 174221196
3-butan-2-yl-4-methylhexane-1,6-disulfonic acid
CID 123492178
3-hydroxy-3-propoxypropane-1-sulfonic acid
CID 141264986
4-butan-2-yloxybutane-1-sulfonic acid
CID 90852132
2-methylbutane-1,4-disulfonic acid
CID 23460781
3-(4-fluorophenoxy)butane-1-sulfonic acid
CID 54260380
3-methylhexane-1,6-disulfonic acid
CID 172692648

Frequently Asked Questions

What is the IUPAC name of 3-ethoxybutane-1-sulfonic acid?
The IUPAC name of 3-ethoxybutane-1-sulfonic acid (CID 89375212) is 3-ethoxybutane-1-sulfonic acid.
What is the SMILES notation for 3-ethoxybutane-1-sulfonic acid?
The canonical SMILES for 3-ethoxybutane-1-sulfonic acid is CCOC(C)CCS(=O)(=O)O.
What is the InChIKey of 3-ethoxybutane-1-sulfonic acid?
The InChIKey is FWSIAPARTDRKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-3-10-6(2)4-5-11(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9).
What are the key properties of 3-ethoxybutane-1-sulfonic acid?
3-ethoxybutane-1-sulfonic acid has a molecular weight of 182.24 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxybutane-1-sulfonic acid is sourced from PubChem (CID 89375212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).