propyl butane-1-sulfonate

C7H16O3S — CID 12843900

IUPACpropyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCCC
InChIInChI=1S/C7H16O3S/c1-3-5-7-11(8,9)10-6-4-2/h3-7H2,1-2H3
InChIKeyXYPIBIAFRNAOOR-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.54
Rot. Bonds6

About propyl butane-1-sulfonate

propyl butane-1-sulfonate (PubChem CID 12843900) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is propyl butane-1-sulfonate.

Molecular Properties

Compound Namepropyl butane-1-sulfonate
PubChem CID12843900
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Namepropyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCCC
InChIInChI=1S/C7H16O3S/c1-3-5-7-11(8,9)10-6-4-2/h3-7H2,1-2H3
InChIKeyXYPIBIAFRNAOOR-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

butyl pentane-1-sulfonate
CID 87956203
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 87587825
CID 87587825
propyl 2-aminoethanesulfonate
CID 54028272
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
2-(2-hydroxyethoxy)ethyl butane-1-sulfonate
CID 154161522
octyl propane-1-sulfonate
CID 19702367
4-butylsulfonyloxybut-2-enyl butane-1-sulfonate
CID 134583948

Frequently Asked Questions

What is the IUPAC name of propyl butane-1-sulfonate?
The IUPAC name of propyl butane-1-sulfonate (CID 12843900) is propyl butane-1-sulfonate.
What is the SMILES notation for propyl butane-1-sulfonate?
The canonical SMILES for propyl butane-1-sulfonate is CCCCS(=O)(=O)OCCC.
What is the InChIKey of propyl butane-1-sulfonate?
The InChIKey is XYPIBIAFRNAOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-3-5-7-11(8,9)10-6-4-2/h3-7H2,1-2H3.
What are the key properties of propyl butane-1-sulfonate?
propyl butane-1-sulfonate has a molecular weight of 180.27 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl butane-1-sulfonate is sourced from PubChem (CID 12843900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).