3-chloropropylsulfonylchloranium

C3H7Cl2O2S+ — CID 134864449

IUPAC3-chloropropylsulfonylchloranium
SMILESO=S(=O)([ClH+])CCCCl
InChIInChI=1S/C3H7Cl2O2S/c4-2-1-3-8(5,6)7/h5H,1-3H2/q+1
InChIKeyXHURTXMJFGYYGV-UHFFFAOYSA-N
MW178.06 g/mol
LogP0.23
Rot. Bonds3

About 3-chloropropylsulfonylchloranium

3-chloropropylsulfonylchloranium (PubChem CID 134864449) has the molecular formula C3H7Cl2O2S+ and a molecular weight of 178.06 g/mol. Its IUPAC name is 3-chloropropylsulfonylchloranium.

Molecular Properties

Compound Name3-chloropropylsulfonylchloranium
PubChem CID134864449
Molecular FormulaC3H7Cl2O2S+
Molecular Weight178.06 g/mol
Exact Mass176.95
IUPAC Name3-chloropropylsulfonylchloranium
SMILESO=S(=O)([ClH+])CCCCl
InChIInChI=1S/C3H7Cl2O2S/c4-2-1-3-8(5,6)7/h5H,1-3H2/q+1
InChIKeyXHURTXMJFGYYGV-UHFFFAOYSA-N
XLogP0.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.06
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropylsulfonylchloranium?
The IUPAC name of 3-chloropropylsulfonylchloranium (CID 134864449) is 3-chloropropylsulfonylchloranium.
What is the SMILES notation for 3-chloropropylsulfonylchloranium?
The canonical SMILES for 3-chloropropylsulfonylchloranium is O=S(=O)([ClH+])CCCCl.
What is the InChIKey of 3-chloropropylsulfonylchloranium?
The InChIKey is XHURTXMJFGYYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl2O2S/c4-2-1-3-8(5,6)7/h5H,1-3H2/q+1.
What are the key properties of 3-chloropropylsulfonylchloranium?
3-chloropropylsulfonylchloranium has a molecular weight of 178.06 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropylsulfonylchloranium is sourced from PubChem (CID 134864449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).