[1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane

C21H21F2NO3P2S — CID 143004384

IUPAC[1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane
SMILESCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(P)cc2)c(C(F)(P)CF)n1
InChIInChI=1S/C21H21F2NO3P2S/c1-27-18-11-17(13-5-9-16(10-6-13)30(2,25)26)19(14-3-7-15(28)8-4-14)20(24-18)21(23,29)12-22/h3-11H,12,28-29H2,1-2H3
InChIKeyZXFVBXMYXYPKFU-UHFFFAOYSA-N
MW467.41 g/mol
LogP4.30
Rot. Bonds6

About [1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane

[1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane (PubChem CID 143004384) has the molecular formula C21H21F2NO3P2S and a molecular weight of 467.41 g/mol. Its IUPAC name is [1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane.

Molecular Properties

Compound Name[1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane
PubChem CID143004384
Molecular FormulaC21H21F2NO3P2S
Molecular Weight467.41 g/mol
Exact Mass467.07
IUPAC Name[1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane
SMILESCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(P)cc2)c(C(F)(P)CF)n1
InChIInChI=1S/C21H21F2NO3P2S/c1-27-18-11-17(13-5-9-16(10-6-13)30(2,25)26)19(14-3-7-15(28)8-4-14)20(24-18)21(23,29)12-22/h3-11H,12,28-29H2,1-2H3
InChIKeyZXFVBXMYXYPKFU-UHFFFAOYSA-N
XLogP4.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylphenyl)-6-methoxy-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
CID 23355281
[difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane
CID 142820889
6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
CID 143008915
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one
CID 11178448
5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene
CID 23451125
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370545
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
2-methoxy-5-methylsulfonylpyridine
CID 13433434
4-(6-methoxy-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridin-2-amine
CID 123572941
2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
CID 10453591
3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
CID 53228122

Frequently Asked Questions

What is the IUPAC name of [1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane?
The IUPAC name of [1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane (CID 143004384) is [1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane.
What is the SMILES notation for [1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane?
The canonical SMILES for [1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane is COc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(P)cc2)c(C(F)(P)CF)n1.
What is the InChIKey of [1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane?
The InChIKey is ZXFVBXMYXYPKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3P2S/c1-27-18-11-17(13-5-9-16(10-6-13)30(2,25)26)19(14-3-7-15(28)8-4-14)20(24-18)21(23,29)12-22/h3-11H,12,28-29H2,1-2H3.
What are the key properties of [1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane?
[1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane has a molecular weight of 467.41 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane is sourced from PubChem (CID 143004384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).