3-aminopropyl methanesulfonate

C4H11NO3S — CID 82345178

IUPAC3-aminopropyl methanesulfonate
SMILESCS(=O)(=O)OCCCN
InChIInChI=1S/C4H11NO3S/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3
InChIKeyISDCKDABBVQING-UHFFFAOYSA-N
MW153.20 g/mol
LogP-0.69
Rot. Bonds4

About 3-aminopropyl methanesulfonate

3-aminopropyl methanesulfonate (PubChem CID 82345178) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is 3-aminopropyl methanesulfonate.

Molecular Properties

Compound Name3-aminopropyl methanesulfonate
PubChem CID82345178
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Name3-aminopropyl methanesulfonate
SMILESCS(=O)(=O)OCCCN
InChIInChI=1S/C4H11NO3S/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3
InChIKeyISDCKDABBVQING-UHFFFAOYSA-N
XLogP-0.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Ethyl 2-aminoethanesulfonate
CID 19785730
2-Aminoethane methanesulfonate
CID 11579140
3-(Methylamino)propyl methanesulfonate
CID 59613311
(2R)-2-Azaniumylpropyl methanesulfonate chloride
CID 139087652
3-Methylsulfonothioyloxypropan-1-amine;hydrobromide
CID 53443169
(3-Amino-2,2-difluoropropyl) methanesulfonate
CID 171935296
N-(3-methoxypropyl)ethanesulfonamide
CID 4654590
N-(3-methoxypropyl)methanesulfonamide
CID 4661895
2-Aminopropyl methanesulfonate
CID 14427187
(S)-2-aminopropyl methanesulfonate
CID 14427188
[(2R)-2-aminopropyl] methanesulfonate
CID 14427189
2-Mesyloxyethylamine hydrochloride
CID 21252774

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl methanesulfonate?
The IUPAC name of 3-aminopropyl methanesulfonate (CID 82345178) is 3-aminopropyl methanesulfonate.
What is the SMILES notation for 3-aminopropyl methanesulfonate?
The canonical SMILES for 3-aminopropyl methanesulfonate is CS(=O)(=O)OCCCN.
What is the InChIKey of 3-aminopropyl methanesulfonate?
The InChIKey is ISDCKDABBVQING-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3.
What are the key properties of 3-aminopropyl methanesulfonate?
3-aminopropyl methanesulfonate has a molecular weight of 153.20 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl methanesulfonate is sourced from PubChem (CID 82345178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).