ethyl propane-2-sulfonate

C5H12O3S — CID 19702386

IUPACethyl propane-2-sulfonate
SMILESCCOS(=O)(=O)C(C)C
InChIInChI=1S/C5H12O3S/c1-4-8-9(6,7)5(2)3/h5H,4H2,1-3H3
InChIKeyOSODLRGYCBTRLE-UHFFFAOYSA-N
MW152.21 g/mol
LogP0.76
Rot. Bonds3

About ethyl propane-2-sulfonate

ethyl propane-2-sulfonate (PubChem CID 19702386) has the molecular formula C5H12O3S and a molecular weight of 152.21 g/mol. Its IUPAC name is ethyl propane-2-sulfonate.

Molecular Properties

Compound Nameethyl propane-2-sulfonate
PubChem CID19702386
Molecular FormulaC5H12O3S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Nameethyl propane-2-sulfonate
SMILESCCOS(=O)(=O)C(C)C
InChIInChI=1S/C5H12O3S/c1-4-8-9(6,7)5(2)3/h5H,4H2,1-3H3
InChIKeyOSODLRGYCBTRLE-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 50.76
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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Frequently Asked Questions

What is the IUPAC name of ethyl propane-2-sulfonate?
The IUPAC name of ethyl propane-2-sulfonate (CID 19702386) is ethyl propane-2-sulfonate.
What is the SMILES notation for ethyl propane-2-sulfonate?
The canonical SMILES for ethyl propane-2-sulfonate is CCOS(=O)(=O)C(C)C.
What is the InChIKey of ethyl propane-2-sulfonate?
The InChIKey is OSODLRGYCBTRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-4-8-9(6,7)5(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl propane-2-sulfonate?
ethyl propane-2-sulfonate has a molecular weight of 152.21 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl propane-2-sulfonate is sourced from PubChem (CID 19702386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).