butyl ethanesulfonate

C6H14O3S — CID 19702376

IUPACbutyl ethanesulfonate
SMILESCCCCOS(=O)(=O)CC
InChIInChI=1S/C6H14O3S/c1-3-5-6-9-10(7,8)4-2/h3-6H2,1-2H3
InChIKeyKNQVIXLYXKKEEB-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.15
Rot. Bonds5

About butyl ethanesulfonate

butyl ethanesulfonate (PubChem CID 19702376) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is butyl ethanesulfonate.

Molecular Properties

Compound Namebutyl ethanesulfonate
PubChem CID19702376
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Namebutyl ethanesulfonate
SMILESCCCCOS(=O)(=O)CC
InChIInChI=1S/C6H14O3S/c1-3-5-6-9-10(7,8)4-2/h3-6H2,1-2H3
InChIKeyKNQVIXLYXKKEEB-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of butyl ethanesulfonate?
The IUPAC name of butyl ethanesulfonate (CID 19702376) is butyl ethanesulfonate.
What is the SMILES notation for butyl ethanesulfonate?
The canonical SMILES for butyl ethanesulfonate is CCCCOS(=O)(=O)CC.
What is the InChIKey of butyl ethanesulfonate?
The InChIKey is KNQVIXLYXKKEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-3-5-6-9-10(7,8)4-2/h3-6H2,1-2H3.
What are the key properties of butyl ethanesulfonate?
butyl ethanesulfonate has a molecular weight of 166.24 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl ethanesulfonate is sourced from PubChem (CID 19702376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).