3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate

C8H18ClNO3S — CID 139534094

IUPAC3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCCl)CCCS(=O)(=O)[O-]
InChIInChI=1S/C8H18ClNO3S/c1-10(2,6-3-5-9)7-4-8-14(11,12)13/h3-8H2,1-2H3
InChIKeyKLLBJEAWYOJZLX-UHFFFAOYSA-N
MW243.76 g/mol
LogP0.63
Rot. Bonds7

About 3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate

3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate (PubChem CID 139534094) has the molecular formula C8H18ClNO3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate
PubChem CID139534094
Molecular FormulaC8H18ClNO3S
Molecular Weight243.76 g/mol
Exact Mass243.07
IUPAC Name3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCCl)CCCS(=O)(=O)[O-]
InChIInChI=1S/C8H18ClNO3S/c1-10(2,6-3-5-9)7-4-8-14(11,12)13/h3-8H2,1-2H3
InChIKeyKLLBJEAWYOJZLX-UHFFFAOYSA-N
XLogP0.63
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate (CID 139534094) is 3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate is C[N+](C)(CCCCl)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is KLLBJEAWYOJZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO3S/c1-10(2,6-3-5-9)7-4-8-14(11,12)13/h3-8H2,1-2H3.
What are the key properties of 3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate?
3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 243.76 g/mol, XLogP of 0.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloropropyl(dimethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 139534094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).