3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate

C12H27NO6S2 — CID 3046109

IUPAC3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCC
InChIInChI=1S/C12H27NO6S2/c1-3-11-20(14,15)18-9-5-7-13-8-6-10-19-21(16,17)12-4-2/h13H,3-12H2,1-2H3
InChIKeyJBXYXSFWYJGTSQ-UHFFFAOYSA-N
MW345.48 g/mol
LogP0.87
Rot. Bonds14

About 3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate

3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate (PubChem CID 3046109) has the molecular formula C12H27NO6S2 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate.

Molecular Properties

Compound Name3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate
PubChem CID3046109
Molecular FormulaC12H27NO6S2
Molecular Weight345.48 g/mol
Exact Mass345.13
IUPAC Name3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCC
InChIInChI=1S/C12H27NO6S2/c1-3-11-20(14,15)18-9-5-7-13-8-6-10-19-21(16,17)12-4-2/h13H,3-12H2,1-2H3
InChIKeyJBXYXSFWYJGTSQ-UHFFFAOYSA-N
XLogP0.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 50.87
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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Related Compounds

Improsulfan Hydrochloride
CID 5284401
Improsulfan
CID 18949
1-Propanol, 3,3'-iminodi-, diethanesulfonate (ester), hydrochloride
CID 3041074
Unii-ghx2mnt176
CID 18948
1-Propanol, 3,3'-iminodi-, dipropanesulfonate (ester), hydrochloride
CID 3046108
Azanediyldi(ethane-2,1-diyl) diethane-1-sulfonate--hydrogen chloride (1/1)
CID 31880
Ethanol, 2,2'-iminodi-, dibutanesulfonate (ester), hydrochloride
CID 43684
Ethanol, 2,2'-iminodi-, dipentanesulfonate (ester), hydrochloride
CID 43686
1-Propanol, 3,3'-iminodi-, dibutanesulfonate (ester), hydrochloride
CID 3046110
2,2'-Iminodiethanol dipropanesulfonate hydrochloride
CID 24837998
3-(3-Propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride
CID 90673522
2-(2-Ethylsulfonyloxyethylamino)ethyl ethanesulfonate;hydrochloride
CID 90673519

Frequently Asked Questions

What is the IUPAC name of 3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate?
The IUPAC name of 3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate (CID 3046109) is 3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate.
What is the SMILES notation for 3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate?
The canonical SMILES for 3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate is CCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCC.
What is the InChIKey of 3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate?
The InChIKey is JBXYXSFWYJGTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO6S2/c1-3-11-20(14,15)18-9-5-7-13-8-6-10-19-21(16,17)12-4-2/h13H,3-12H2,1-2H3.
What are the key properties of 3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate?
3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate has a molecular weight of 345.48 g/mol, XLogP of 0.87, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propylsulfonyloxypropylamino)propyl propane-1-sulfonate is sourced from PubChem (CID 3046109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).