(2,5-dichloro-3-pyridinyl) ethanesulfonate

C7H7Cl2NO3S — CID 175051342

IUPAC(2,5-dichloro-3-pyridinyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(Cl)cnc1Cl
InChIInChI=1S/C7H7Cl2NO3S/c1-2-14(11,12)13-6-3-5(8)4-10-7(6)9/h3-4H,2H2,1H3
InChIKeyAMUKQWTTZBMUMG-UHFFFAOYSA-N
MW256.11 g/mol
LogP2.12
Rot. Bonds3

About (2,5-dichloro-3-pyridinyl) ethanesulfonate

(2,5-dichloro-3-pyridinyl) ethanesulfonate (PubChem CID 175051342) has the molecular formula C7H7Cl2NO3S and a molecular weight of 256.11 g/mol. Its IUPAC name is (2,5-dichloro-3-pyridinyl) ethanesulfonate.

Molecular Properties

Compound Name(2,5-dichloro-3-pyridinyl) ethanesulfonate
PubChem CID175051342
Molecular FormulaC7H7Cl2NO3S
Molecular Weight256.11 g/mol
Exact Mass254.95
IUPAC Name(2,5-dichloro-3-pyridinyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(Cl)cnc1Cl
InChIInChI=1S/C7H7Cl2NO3S/c1-2-14(11,12)13-6-3-5(8)4-10-7(6)9/h3-4H,2H2,1H3
InChIKeyAMUKQWTTZBMUMG-UHFFFAOYSA-N
XLogP2.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichloro-3-pyridinyl) ethanesulfonate?
The IUPAC name of (2,5-dichloro-3-pyridinyl) ethanesulfonate (CID 175051342) is (2,5-dichloro-3-pyridinyl) ethanesulfonate.
What is the SMILES notation for (2,5-dichloro-3-pyridinyl) ethanesulfonate?
The canonical SMILES for (2,5-dichloro-3-pyridinyl) ethanesulfonate is CCS(=O)(=O)Oc1cc(Cl)cnc1Cl.
What is the InChIKey of (2,5-dichloro-3-pyridinyl) ethanesulfonate?
The InChIKey is AMUKQWTTZBMUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO3S/c1-2-14(11,12)13-6-3-5(8)4-10-7(6)9/h3-4H,2H2,1H3.
What are the key properties of (2,5-dichloro-3-pyridinyl) ethanesulfonate?
(2,5-dichloro-3-pyridinyl) ethanesulfonate has a molecular weight of 256.11 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichloro-3-pyridinyl) ethanesulfonate is sourced from PubChem (CID 175051342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).