3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid

C23H20ClNO4S — CID 91287879

IUPAC3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid
SMILESCC(COc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)CS(=O)(=O)O
InChIInChI=1S/C23H20ClNO4S/c1-17(16-30(26,27)28)15-29-23-12-3-18(4-13-23)2-10-22-11-7-20(14-25-22)19-5-8-21(24)9-6-19/h3-9,11-14,17H,15-16H2,1H3,(H,26,27,28)
InChIKeyRXNKSQMTYBHMKX-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.70
Rot. Bonds6

About 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid

3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid (PubChem CID 91287879) has the molecular formula C23H20ClNO4S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid
PubChem CID91287879
Molecular FormulaC23H20ClNO4S
Molecular Weight441.94 g/mol
Exact Mass441.08
IUPAC Name3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid
SMILESCC(COc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)CS(=O)(=O)O
InChIInChI=1S/C23H20ClNO4S/c1-17(16-30(26,27)28)15-29-23-12-3-18(4-13-23)2-10-22-11-7-20(14-25-22)19-5-8-21(24)9-6-19/h3-9,11-14,17H,15-16H2,1H3,(H,26,27,28)
InChIKeyRXNKSQMTYBHMKX-UHFFFAOYSA-N
XLogP4.70
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid (CID 91287879) is 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid is CC(COc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)CS(=O)(=O)O.
What is the InChIKey of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid?
The InChIKey is RXNKSQMTYBHMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4S/c1-17(16-30(26,27)28)15-29-23-12-3-18(4-13-23)2-10-22-11-7-20(14-25-22)19-5-8-21(24)9-6-19/h3-9,11-14,17H,15-16H2,1H3,(H,26,27,28).
What are the key properties of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid?
3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid has a molecular weight of 441.94 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 91287879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).