pentyl ethanesulfonate

C7H16O3S — CID 19609002

IUPACpentyl ethanesulfonate
SMILESCCCCCOS(=O)(=O)CC
InChIInChI=1S/C7H16O3S/c1-3-5-6-7-10-11(8,9)4-2/h3-7H2,1-2H3
InChIKeyJAHDUGKCFJTXGI-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.54
Rot. Bonds6

About pentyl ethanesulfonate

pentyl ethanesulfonate (PubChem CID 19609002) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is pentyl ethanesulfonate.

Molecular Properties

Compound Namepentyl ethanesulfonate
PubChem CID19609002
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Namepentyl ethanesulfonate
SMILESCCCCCOS(=O)(=O)CC
InChIInChI=1S/C7H16O3S/c1-3-5-6-7-10-11(8,9)4-2/h3-7H2,1-2H3
InChIKeyJAHDUGKCFJTXGI-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
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
butyl pentane-1-sulfonate
CID 87956203
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
pentyl 2-hydroxyethanesulfonate
CID 87090117
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
ditetracosyl sulfate
CID 101286725

Frequently Asked Questions

What is the IUPAC name of pentyl ethanesulfonate?
The IUPAC name of pentyl ethanesulfonate (CID 19609002) is pentyl ethanesulfonate.
What is the SMILES notation for pentyl ethanesulfonate?
The canonical SMILES for pentyl ethanesulfonate is CCCCCOS(=O)(=O)CC.
What is the InChIKey of pentyl ethanesulfonate?
The InChIKey is JAHDUGKCFJTXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-3-5-6-7-10-11(8,9)4-2/h3-7H2,1-2H3.
What are the key properties of pentyl ethanesulfonate?
pentyl ethanesulfonate 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 pentyl ethanesulfonate is sourced from PubChem (CID 19609002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).