4-octanoyloxybutane-1-sulfonate

C12H23O5S- — CID 140615813

IUPAC4-octanoyloxybutane-1-sulfonate
SMILESCCCCCCCC(=O)OCCCCS(=O)(=O)[O-]
InChIInChI=1S/C12H24O5S/c1-2-3-4-5-6-9-12(13)17-10-7-8-11-18(14,15)16/h2-11H2,1H3,(H,14,15,16)/p-1
InChIKeyZEFBDDYMPUMDRI-UHFFFAOYSA-M
MW279.38 g/mol
LogP2.22
Rot. Bonds11

About 4-octanoyloxybutane-1-sulfonate

4-octanoyloxybutane-1-sulfonate (PubChem CID 140615813) has the molecular formula C12H23O5S- and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-octanoyloxybutane-1-sulfonate.

Molecular Properties

Compound Name4-octanoyloxybutane-1-sulfonate
PubChem CID140615813
Molecular FormulaC12H23O5S-
Molecular Weight279.38 g/mol
Exact Mass279.13
IUPAC Name4-octanoyloxybutane-1-sulfonate
SMILESCCCCCCCC(=O)OCCCCS(=O)(=O)[O-]
InChIInChI=1S/C12H24O5S/c1-2-3-4-5-6-9-12(13)17-10-7-8-11-18(14,15)16/h2-11H2,1H3,(H,14,15,16)/p-1
InChIKeyZEFBDDYMPUMDRI-UHFFFAOYSA-M
XLogP2.22
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of 4-octanoyloxybutane-1-sulfonate?
The IUPAC name of 4-octanoyloxybutane-1-sulfonate (CID 140615813) is 4-octanoyloxybutane-1-sulfonate.
What is the SMILES notation for 4-octanoyloxybutane-1-sulfonate?
The canonical SMILES for 4-octanoyloxybutane-1-sulfonate is CCCCCCCC(=O)OCCCCS(=O)(=O)[O-].
What is the InChIKey of 4-octanoyloxybutane-1-sulfonate?
The InChIKey is ZEFBDDYMPUMDRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O5S/c1-2-3-4-5-6-9-12(13)17-10-7-8-11-18(14,15)16/h2-11H2,1H3,(H,14,15,16)/p-1.
What are the key properties of 4-octanoyloxybutane-1-sulfonate?
4-octanoyloxybutane-1-sulfonate has a molecular weight of 279.38 g/mol, XLogP of 2.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octanoyloxybutane-1-sulfonate is sourced from PubChem (CID 140615813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).