2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde

C19H13F2NO4S — CID 87804230

IUPAC2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde
SMILESO=Cc1cccnc1S(=O)(=O)c1ccc(COc2ccc(F)cc2F)cc1
InChIInChI=1S/C19H13F2NO4S/c20-15-5-8-18(17(21)10-15)26-12-13-3-6-16(7-4-13)27(24,25)19-14(11-23)2-1-9-22-19/h1-11H,12H2
InChIKeyGHSKCKHRCPFGMP-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.58
Rot. Bonds6

About 2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde

2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde (PubChem CID 87804230) has the molecular formula C19H13F2NO4S and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde
PubChem CID87804230
Molecular FormulaC19H13F2NO4S
Molecular Weight389.38 g/mol
Exact Mass389.05
IUPAC Name2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde
SMILESO=Cc1cccnc1S(=O)(=O)c1ccc(COc2ccc(F)cc2F)cc1
InChIInChI=1S/C19H13F2NO4S/c20-15-5-8-18(17(21)10-15)26-12-13-3-6-16(7-4-13)27(24,25)19-14(11-23)2-1-9-22-19/h1-11H,12H2
InChIKeyGHSKCKHRCPFGMP-UHFFFAOYSA-N
XLogP3.58
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde?
The IUPAC name of 2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde (CID 87804230) is 2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde.
What is the SMILES notation for 2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde?
The canonical SMILES for 2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde is O=Cc1cccnc1S(=O)(=O)c1ccc(COc2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde?
The InChIKey is GHSKCKHRCPFGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO4S/c20-15-5-8-18(17(21)10-15)26-12-13-3-6-16(7-4-13)27(24,25)19-14(11-23)2-1-9-22-19/h1-11H,12H2.
What are the key properties of 2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde?
2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde has a molecular weight of 389.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde is sourced from PubChem (CID 87804230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).