[2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate

C20H17NO4S — CID 10021873

IUPAC[2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2/C=C/c2ccncc2)cc1
InChIInChI=1S/C20H17NO4S/c1-24-18-8-10-19(11-9-18)26(22,23)25-20-5-3-2-4-17(20)7-6-16-12-14-21-15-13-16/h2-15H,1H3/b7-6+
InChIKeyYNBJCGRXGFHMDL-VOTSOKGWSA-N
MW367.43 g/mol
LogP4.03
Rot. Bonds6

About [2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate

[2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 10021873) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is [2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID10021873
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name[2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2/C=C/c2ccncc2)cc1
InChIInChI=1S/C20H17NO4S/c1-24-18-8-10-19(11-9-18)26(22,23)25-20-5-3-2-4-17(20)7-6-16-12-14-21-15-13-16/h2-15H,1H3/b7-6+
InChIKeyYNBJCGRXGFHMDL-VOTSOKGWSA-N
XLogP4.03
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate (CID 10021873) is [2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccccc2/C=C/c2ccncc2)cc1.
What is the InChIKey of [2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is YNBJCGRXGFHMDL-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-24-18-8-10-19(11-9-18)26(22,23)25-20-5-3-2-4-17(20)7-6-16-12-14-21-15-13-16/h2-15H,1H3/b7-6+.
What are the key properties of [2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate?
[2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 367.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 10021873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).