ethyl 2-pyridin-3-ylbenzenesulfonate

C13H13NO3S — CID 139893439

IUPACethyl 2-pyridin-3-ylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccccc1-c1cccnc1
InChIInChI=1S/C13H13NO3S/c1-2-17-18(15,16)13-8-4-3-7-12(13)11-6-5-9-14-10-11/h3-10H,2H2,1H3
InChIKeyWNTOJDKHNDWYQE-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.47
Rot. Bonds4

About ethyl 2-pyridin-3-ylbenzenesulfonate

ethyl 2-pyridin-3-ylbenzenesulfonate (PubChem CID 139893439) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 2-pyridin-3-ylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-pyridin-3-ylbenzenesulfonate
PubChem CID139893439
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 2-pyridin-3-ylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccccc1-c1cccnc1
InChIInChI=1S/C13H13NO3S/c1-2-17-18(15,16)13-8-4-3-7-12(13)11-6-5-9-14-10-11/h3-10H,2H2,1H3
InChIKeyWNTOJDKHNDWYQE-UHFFFAOYSA-N
XLogP2.47
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyridin-3-ylbenzenesulfonate?
The IUPAC name of ethyl 2-pyridin-3-ylbenzenesulfonate (CID 139893439) is ethyl 2-pyridin-3-ylbenzenesulfonate.
What is the SMILES notation for ethyl 2-pyridin-3-ylbenzenesulfonate?
The canonical SMILES for ethyl 2-pyridin-3-ylbenzenesulfonate is CCOS(=O)(=O)c1ccccc1-c1cccnc1.
What is the InChIKey of ethyl 2-pyridin-3-ylbenzenesulfonate?
The InChIKey is WNTOJDKHNDWYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-17-18(15,16)13-8-4-3-7-12(13)11-6-5-9-14-10-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-pyridin-3-ylbenzenesulfonate?
ethyl 2-pyridin-3-ylbenzenesulfonate has a molecular weight of 263.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyridin-3-ylbenzenesulfonate is sourced from PubChem (CID 139893439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).