2-aminopropyl methanesulfonate

C4H11NO3S — CID 14427187

IUPAC2-aminopropyl methanesulfonate
SMILESCC(N)COS(C)(=O)=O
InChIInChI=1S/C4H11NO3S/c1-4(5)3-8-9(2,6)7/h4H,3,5H2,1-2H3
InChIKeyFXWDAWLOKYLUOO-UHFFFAOYSA-N
MW153.20 g/mol
LogP-0.69
Rot. Bonds3

About 2-aminopropyl methanesulfonate

2-aminopropyl methanesulfonate (PubChem CID 14427187) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is 2-aminopropyl methanesulfonate.

Molecular Properties

Compound Name2-aminopropyl methanesulfonate
PubChem CID14427187
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Name2-aminopropyl methanesulfonate
SMILESCC(N)COS(C)(=O)=O
InChIInChI=1S/C4H11NO3S/c1-4(5)3-8-9(2,6)7/h4H,3,5H2,1-2H3
InChIKeyFXWDAWLOKYLUOO-UHFFFAOYSA-N
XLogP-0.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminopropyl methanesulfonate?
The IUPAC name of 2-aminopropyl methanesulfonate (CID 14427187) is 2-aminopropyl methanesulfonate.
What is the SMILES notation for 2-aminopropyl methanesulfonate?
The canonical SMILES for 2-aminopropyl methanesulfonate is CC(N)COS(C)(=O)=O.
What is the InChIKey of 2-aminopropyl methanesulfonate?
The InChIKey is FXWDAWLOKYLUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-4(5)3-8-9(2,6)7/h4H,3,5H2,1-2H3.
What are the key properties of 2-aminopropyl methanesulfonate?
2-aminopropyl methanesulfonate has a molecular weight of 153.20 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropyl methanesulfonate is sourced from PubChem (CID 14427187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).