butyl butane-1-sulfonate

C8H18O3S — CID 14747178

IUPACbutyl butane-1-sulfonate
SMILESCCCCOS(=O)(=O)CCCC
InChIInChI=1S/C8H18O3S/c1-3-5-7-11-12(9,10)8-6-4-2/h3-8H2,1-2H3
InChIKeyBZWQNMUGNDAMBX-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.93
Rot. Bonds7

About butyl butane-1-sulfonate

butyl butane-1-sulfonate (PubChem CID 14747178) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is butyl butane-1-sulfonate.

Molecular Properties

Compound Namebutyl butane-1-sulfonate
PubChem CID14747178
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Namebutyl butane-1-sulfonate
SMILESCCCCOS(=O)(=O)CCCC
InChIInChI=1S/C8H18O3S/c1-3-5-7-11-12(9,10)8-6-4-2/h3-8H2,1-2H3
InChIKeyBZWQNMUGNDAMBX-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.93
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 butane-1-sulfonate?
The IUPAC name of butyl butane-1-sulfonate (CID 14747178) is butyl butane-1-sulfonate.
What is the SMILES notation for butyl butane-1-sulfonate?
The canonical SMILES for butyl butane-1-sulfonate is CCCCOS(=O)(=O)CCCC.
What is the InChIKey of butyl butane-1-sulfonate?
The InChIKey is BZWQNMUGNDAMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-3-5-7-11-12(9,10)8-6-4-2/h3-8H2,1-2H3.
What are the key properties of butyl butane-1-sulfonate?
butyl butane-1-sulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl butane-1-sulfonate is sourced from PubChem (CID 14747178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).