propyl 2-aminoethanesulfonate

C5H13NO3S — CID 54028272

IUPACpropyl 2-aminoethanesulfonate
SMILESCCCOS(=O)(=O)CCN
InChIInChI=1S/C5H13NO3S/c1-2-4-9-10(7,8)5-3-6/h2-6H2,1H3
InChIKeyLDTKOMMZOFJFMJ-UHFFFAOYSA-N
MW167.23 g/mol
LogP-0.30
Rot. Bonds5

About propyl 2-aminoethanesulfonate

propyl 2-aminoethanesulfonate (PubChem CID 54028272) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is propyl 2-aminoethanesulfonate.

Molecular Properties

Compound Namepropyl 2-aminoethanesulfonate
PubChem CID54028272
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Namepropyl 2-aminoethanesulfonate
SMILESCCCOS(=O)(=O)CCN
InChIInChI=1S/C5H13NO3S/c1-2-4-9-10(7,8)5-3-6/h2-6H2,1H3
InChIKeyLDTKOMMZOFJFMJ-UHFFFAOYSA-N
XLogP-0.30
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

propyl butane-1-sulfonate
CID 12843900
CID 175973653
CID 175973653
hydroxymethyl 2-aminoethanesulfonate
CID 54486591
ethanamine;propyl methanesulfonate
CID 91463182
naphthalene;propyl propane-1-sulfonate
CID 174580262
2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
CID 150811403
2-fluoroethyl propyl sulfate
CID 166171774
2-aminoethylsulfonyl 2-propylpentanoate
CID 91070994
butyl pentane-1-sulfonate
CID 87956203
propoxysulfonyloxysulfonyl ethanesulfonate
CID 150088008
octyl propane-1-sulfonate
CID 19702367
hexadecyl octane-1-sulfonate
CID 172859291

Frequently Asked Questions

What is the IUPAC name of propyl 2-aminoethanesulfonate?
The IUPAC name of propyl 2-aminoethanesulfonate (CID 54028272) is propyl 2-aminoethanesulfonate.
What is the SMILES notation for propyl 2-aminoethanesulfonate?
The canonical SMILES for propyl 2-aminoethanesulfonate is CCCOS(=O)(=O)CCN.
What is the InChIKey of propyl 2-aminoethanesulfonate?
The InChIKey is LDTKOMMZOFJFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-2-4-9-10(7,8)5-3-6/h2-6H2,1H3.
What are the key properties of propyl 2-aminoethanesulfonate?
propyl 2-aminoethanesulfonate has a molecular weight of 167.23 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-aminoethanesulfonate is sourced from PubChem (CID 54028272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).