pyridin-2-yl 4-ethoxybenzenesulfonate

C13H13NO4S — CID 2139779

IUPACpyridin-2-yl 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccccn2)cc1
InChIInChI=1S/C13H13NO4S/c1-2-17-11-6-8-12(9-7-11)19(15,16)18-13-5-3-4-10-14-13/h3-10H,2H2,1H3
InChIKeyHGVBIGLVICZBPD-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.25
Rot. Bonds5

About pyridin-2-yl 4-ethoxybenzenesulfonate

pyridin-2-yl 4-ethoxybenzenesulfonate (PubChem CID 2139779) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is pyridin-2-yl 4-ethoxybenzenesulfonate.

Molecular Properties

Compound Namepyridin-2-yl 4-ethoxybenzenesulfonate
PubChem CID2139779
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namepyridin-2-yl 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccccn2)cc1
InChIInChI=1S/C13H13NO4S/c1-2-17-11-6-8-12(9-7-11)19(15,16)18-13-5-3-4-10-14-13/h3-10H,2H2,1H3
InChIKeyHGVBIGLVICZBPD-UHFFFAOYSA-N
XLogP2.25
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
4-[(4-ethoxyphenyl)sulfonylamino]-N-pyridin-2-ylbenzenesulfonamide
CID 92674441
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
4-ethoxybenzenesulfonic acid
CID 7013020
(4-pyridin-2-yloxyphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24656955
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
4-(4-ethoxyphenoxy)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 51169949
(2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate
CID 8933235
(4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate
CID 24656910
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
CID 18083077

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl 4-ethoxybenzenesulfonate?
The IUPAC name of pyridin-2-yl 4-ethoxybenzenesulfonate (CID 2139779) is pyridin-2-yl 4-ethoxybenzenesulfonate.
What is the SMILES notation for pyridin-2-yl 4-ethoxybenzenesulfonate?
The canonical SMILES for pyridin-2-yl 4-ethoxybenzenesulfonate is CCOc1ccc(S(=O)(=O)Oc2ccccn2)cc1.
What is the InChIKey of pyridin-2-yl 4-ethoxybenzenesulfonate?
The InChIKey is HGVBIGLVICZBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-2-17-11-6-8-12(9-7-11)19(15,16)18-13-5-3-4-10-14-13/h3-10H,2H2,1H3.
What are the key properties of pyridin-2-yl 4-ethoxybenzenesulfonate?
pyridin-2-yl 4-ethoxybenzenesulfonate has a molecular weight of 279.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl 4-ethoxybenzenesulfonate is sourced from PubChem (CID 2139779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).