ethyl 2-pyridin-4-ylbenzenesulfonate

C13H13NO3S — CID 139893435

IUPACethyl 2-pyridin-4-ylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccccc1-c1ccncc1
InChIInChI=1S/C13H13NO3S/c1-2-17-18(15,16)13-6-4-3-5-12(13)11-7-9-14-10-8-11/h3-10H,2H2,1H3
InChIKeyDPQXNEWQTGOCDR-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.47
Rot. Bonds4

About ethyl 2-pyridin-4-ylbenzenesulfonate

ethyl 2-pyridin-4-ylbenzenesulfonate (PubChem CID 139893435) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 2-pyridin-4-ylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-pyridin-4-ylbenzenesulfonate
PubChem CID139893435
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 2-pyridin-4-ylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccccc1-c1ccncc1
InChIInChI=1S/C13H13NO3S/c1-2-17-18(15,16)13-6-4-3-5-12(13)11-7-9-14-10-8-11/h3-10H,2H2,1H3
InChIKeyDPQXNEWQTGOCDR-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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Related Compounds

ethyl 2-pyridin-3-ylbenzenesulfonate
CID 139893439
4-(2-ethoxyphenyl)pyridine
CID 23466193
N-(2-pyridin-4-ylphenyl)ethanesulfonamide
CID 86799036
4-(2-methyl-3-methylsulfonylphenyl)pyridine
CID 57448063
ethyl quinoline-4-sulfonate
CID 152547858
4-[2-(2,2-dimethylpropyl)phenyl]pyridine
CID 155206969
CID 173410069
CID 173410069
4-(2-methylphenyl)pyridine;hydroiodide
CID 175234022
(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
CID 91735791
4-[2-(4-methoxyphenyl)phenyl]pyridine
CID 173342516
ethyl 2-methyl-1,3-benzoxazole-4-sulfonate
CID 119084074
3-pyridin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 171344422

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyridin-4-ylbenzenesulfonate?
The IUPAC name of ethyl 2-pyridin-4-ylbenzenesulfonate (CID 139893435) is ethyl 2-pyridin-4-ylbenzenesulfonate.
What is the SMILES notation for ethyl 2-pyridin-4-ylbenzenesulfonate?
The canonical SMILES for ethyl 2-pyridin-4-ylbenzenesulfonate is CCOS(=O)(=O)c1ccccc1-c1ccncc1.
What is the InChIKey of ethyl 2-pyridin-4-ylbenzenesulfonate?
The InChIKey is DPQXNEWQTGOCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-17-18(15,16)13-6-4-3-5-12(13)11-7-9-14-10-8-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-pyridin-4-ylbenzenesulfonate?
ethyl 2-pyridin-4-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-4-ylbenzenesulfonate is sourced from PubChem (CID 139893435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).