octyl 2-methylbutane-1-sulfonate

C13H28O3S — CID 174788845

IUPACoctyl 2-methylbutane-1-sulfonate
SMILESCCCCCCCCOS(=O)(=O)CC(C)CC
InChIInChI=1S/C13H28O3S/c1-4-6-7-8-9-10-11-16-17(14,15)12-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyTZHKMWFTLMIHPY-UHFFFAOYSA-N
MW264.43 g/mol
LogP3.74
Rot. Bonds11

About octyl 2-methylbutane-1-sulfonate

octyl 2-methylbutane-1-sulfonate (PubChem CID 174788845) has the molecular formula C13H28O3S and a molecular weight of 264.43 g/mol. Its IUPAC name is octyl 2-methylbutane-1-sulfonate.

Molecular Properties

Compound Nameoctyl 2-methylbutane-1-sulfonate
PubChem CID174788845
Molecular FormulaC13H28O3S
Molecular Weight264.43 g/mol
Exact Mass264.18
IUPAC Nameoctyl 2-methylbutane-1-sulfonate
SMILESCCCCCCCCOS(=O)(=O)CC(C)CC
InChIInChI=1S/C13H28O3S/c1-4-6-7-8-9-10-11-16-17(14,15)12-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyTZHKMWFTLMIHPY-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 53.74
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

pentyl ethanesulfonate
CID 19609002
4-[(2R)-2-ethylhexyl]sulfonyloxybutyl (2R)-2-ethylhexane-1-sulfonate
CID 98566301
tridecyl tridecane-1-sulfonate
CID 123645713
octyl propane-1-sulfonate
CID 19702367
hexadecyl octane-1-sulfonate
CID 172859291
azane;henicosyl dodecane-1-sulfonate
CID 175159978
CID 87587825
CID 87587825
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
bis(7-methyldodecyl) sulfate
CID 140502369
sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate
CID 19028519
1-chlorosulfonyloxyoctane
CID 54334787
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945

Frequently Asked Questions

What is the IUPAC name of octyl 2-methylbutane-1-sulfonate?
The IUPAC name of octyl 2-methylbutane-1-sulfonate (CID 174788845) is octyl 2-methylbutane-1-sulfonate.
What is the SMILES notation for octyl 2-methylbutane-1-sulfonate?
The canonical SMILES for octyl 2-methylbutane-1-sulfonate is CCCCCCCCOS(=O)(=O)CC(C)CC.
What is the InChIKey of octyl 2-methylbutane-1-sulfonate?
The InChIKey is TZHKMWFTLMIHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3S/c1-4-6-7-8-9-10-11-16-17(14,15)12-13(3)5-2/h13H,4-12H2,1-3H3.
What are the key properties of octyl 2-methylbutane-1-sulfonate?
octyl 2-methylbutane-1-sulfonate has a molecular weight of 264.43 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-methylbutane-1-sulfonate is sourced from PubChem (CID 174788845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).