butyl pentane-1-sulfonate

C9H20O3S — CID 87956203

IUPACbutyl pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)OCCCC
InChIInChI=1S/C9H20O3S/c1-3-5-7-9-13(10,11)12-8-6-4-2/h3-9H2,1-2H3
InChIKeyMEEOAZPQLUWLMQ-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.32
Rot. Bonds8

About butyl pentane-1-sulfonate

butyl pentane-1-sulfonate (PubChem CID 87956203) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is butyl pentane-1-sulfonate.

Molecular Properties

Compound Namebutyl pentane-1-sulfonate
PubChem CID87956203
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Namebutyl pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)OCCCC
InChIInChI=1S/C9H20O3S/c1-3-5-7-9-13(10,11)12-8-6-4-2/h3-9H2,1-2H3
InChIKeyMEEOAZPQLUWLMQ-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.32
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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Related Compounds

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
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
octyl propane-1-sulfonate
CID 19702367
propyl butane-1-sulfonate
CID 12843900
azane;tetradecyl 9-fluorononane-1-sulfonate
CID 175528973

Frequently Asked Questions

What is the IUPAC name of butyl pentane-1-sulfonate?
The IUPAC name of butyl pentane-1-sulfonate (CID 87956203) is butyl pentane-1-sulfonate.
What is the SMILES notation for butyl pentane-1-sulfonate?
The canonical SMILES for butyl pentane-1-sulfonate is CCCCCS(=O)(=O)OCCCC.
What is the InChIKey of butyl pentane-1-sulfonate?
The InChIKey is MEEOAZPQLUWLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-3-5-7-9-13(10,11)12-8-6-4-2/h3-9H2,1-2H3.
What are the key properties of butyl pentane-1-sulfonate?
butyl pentane-1-sulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl pentane-1-sulfonate is sourced from PubChem (CID 87956203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).