2-butoxyethanesulfonic acid

C6H14O4S — CID 12729688

IUPAC2-butoxyethanesulfonic acid
SMILESCCCCOCCS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-2-3-4-10-5-6-11(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChIKeyWMTJHXVNNBJNTM-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.69
Rot. Bonds6

About 2-butoxyethanesulfonic acid

2-butoxyethanesulfonic acid (PubChem CID 12729688) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-butoxyethanesulfonic acid.

Molecular Properties

Compound Name2-butoxyethanesulfonic acid
PubChem CID12729688
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name2-butoxyethanesulfonic acid
SMILESCCCCOCCS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-2-3-4-10-5-6-11(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChIKeyWMTJHXVNNBJNTM-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxyethanesulfonic acid?
The IUPAC name of 2-butoxyethanesulfonic acid (CID 12729688) is 2-butoxyethanesulfonic acid.
What is the SMILES notation for 2-butoxyethanesulfonic acid?
The canonical SMILES for 2-butoxyethanesulfonic acid is CCCCOCCS(=O)(=O)O.
What is the InChIKey of 2-butoxyethanesulfonic acid?
The InChIKey is WMTJHXVNNBJNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-2-3-4-10-5-6-11(7,8)9/h2-6H2,1H3,(H,7,8,9).
What are the key properties of 2-butoxyethanesulfonic acid?
2-butoxyethanesulfonic acid has a molecular weight of 182.24 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethanesulfonic acid is sourced from PubChem (CID 12729688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).