4-butoxybutane-1-sulfonate

C8H17O4S- — CID 21488215

IUPAC4-butoxybutane-1-sulfonate
SMILESCCCCOCCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H18O4S/c1-2-3-6-12-7-4-5-8-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1
InChIKeyRMIPBVCJHJMRNY-UHFFFAOYSA-M
MW209.29 g/mol
LogP1.13
Rot. Bonds8

About 4-butoxybutane-1-sulfonate

4-butoxybutane-1-sulfonate (PubChem CID 21488215) has the molecular formula C8H17O4S- and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-butoxybutane-1-sulfonate.

Molecular Properties

Compound Name4-butoxybutane-1-sulfonate
PubChem CID21488215
Molecular FormulaC8H17O4S-
Molecular Weight209.29 g/mol
Exact Mass209.09
IUPAC Name4-butoxybutane-1-sulfonate
SMILESCCCCOCCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H18O4S/c1-2-3-6-12-7-4-5-8-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1
InChIKeyRMIPBVCJHJMRNY-UHFFFAOYSA-M
XLogP1.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.13
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxybutane-1-sulfonate?
The IUPAC name of 4-butoxybutane-1-sulfonate (CID 21488215) is 4-butoxybutane-1-sulfonate.
What is the SMILES notation for 4-butoxybutane-1-sulfonate?
The canonical SMILES for 4-butoxybutane-1-sulfonate is CCCCOCCCCS(=O)(=O)[O-].
What is the InChIKey of 4-butoxybutane-1-sulfonate?
The InChIKey is RMIPBVCJHJMRNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S/c1-2-3-6-12-7-4-5-8-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1.
What are the key properties of 4-butoxybutane-1-sulfonate?
4-butoxybutane-1-sulfonate has a molecular weight of 209.29 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybutane-1-sulfonate is sourced from PubChem (CID 21488215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).