2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride

C7H9Cl2NO2S — CID 12508467

IUPAC2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride
SMILESO=S(=O)(Cl)CC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C7H9ClNO2S.ClH/c8-12(10,11)7-6-9-4-2-1-3-5-9;/h1-5H,6-7H2;1H/q+1;/p-1
InChIKeyWUFULGZGEFGVNQ-UHFFFAOYSA-M
MW242.13 g/mol
LogP-2.45
Rot. Bonds3

About 2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride

2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride (PubChem CID 12508467) has the molecular formula C7H9Cl2NO2S and a molecular weight of 242.13 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride.

Molecular Properties

Compound Name2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride
PubChem CID12508467
Molecular FormulaC7H9Cl2NO2S
Molecular Weight242.13 g/mol
Exact Mass240.97
IUPAC Name2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride
SMILESO=S(=O)(Cl)CC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C7H9ClNO2S.ClH/c8-12(10,11)7-6-9-4-2-1-3-5-9;/h1-5H,6-7H2;1H/q+1;/p-1
InChIKeyWUFULGZGEFGVNQ-UHFFFAOYSA-M
XLogP-2.45
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride?
The IUPAC name of 2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride (CID 12508467) is 2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride.
What is the SMILES notation for 2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride?
The canonical SMILES for 2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride is O=S(=O)(Cl)CC[n+]1ccccc1.[Cl-].
What is the InChIKey of 2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride?
The InChIKey is WUFULGZGEFGVNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9ClNO2S.ClH/c8-12(10,11)7-6-9-4-2-1-3-5-9;/h1-5H,6-7H2;1H/q+1;/p-1.
What are the key properties of 2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride?
2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride has a molecular weight of 242.13 g/mol, XLogP of -2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride is sourced from PubChem (CID 12508467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).