3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride

C8H20ClNO6S2 — CID 5284401

IUPAC3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OCCCNCCCOS(C)(=O)=O.Cl
InChIInChI=1S/C8H19NO6S2.ClH/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13;/h9H,3-8H2,1-2H3;1H
InChIKeyYWCASUPWYFFUHE-UHFFFAOYSA-N
MW325.84 g/mol
LogP-0.27
Rot. Bonds10

About 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride

3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride (PubChem CID 5284401) has the molecular formula C8H20ClNO6S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride.

Molecular Properties

Compound Name3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride
PubChem CID5284401
Molecular FormulaC8H20ClNO6S2
Molecular Weight325.84 g/mol
Exact Mass325.04
IUPAC Name3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OCCCNCCCOS(C)(=O)=O.Cl
InChIInChI=1S/C8H19NO6S2.ClH/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13;/h9H,3-8H2,1-2H3;1H
InChIKeyYWCASUPWYFFUHE-UHFFFAOYSA-N
XLogP-0.27
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride?
The IUPAC name of 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride (CID 5284401) is 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride.
What is the SMILES notation for 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride?
The canonical SMILES for 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride is CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.Cl.
What is the InChIKey of 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride?
The InChIKey is YWCASUPWYFFUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6S2.ClH/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13;/h9H,3-8H2,1-2H3;1H.
What are the key properties of 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride?
3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of -0.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride is sourced from PubChem (CID 5284401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).