[5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid

C24H26F2O7P2S — CID 142085945

IUPAC[5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid
SMILESCCCOc1ccc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)cc1P(=O)(O)O
InChIInChI=1S/C24H26F2O7P2S/c1-2-13-33-22-12-9-20(14-23(22)34(27,28)29)19-7-3-17(4-8-19)15-36-16-18-5-10-21(11-6-18)24(25,26)35(30,31)32/h3-12,14H,2,13,15-16H2,1H3,(H2,27,28,29)(H2,30,31,32)
InChIKeySKSXHNAHTCRCLG-UHFFFAOYSA-N
MW558.48 g/mol
LogP5.61
Rot. Bonds11

About [5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid

[5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid (PubChem CID 142085945) has the molecular formula C24H26F2O7P2S and a molecular weight of 558.48 g/mol. Its IUPAC name is [5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid.

Molecular Properties

Compound Name[5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid
PubChem CID142085945
Molecular FormulaC24H26F2O7P2S
Molecular Weight558.48 g/mol
Exact Mass558.08
IUPAC Name[5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid
SMILESCCCOc1ccc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)cc1P(=O)(O)O
InChIInChI=1S/C24H26F2O7P2S/c1-2-13-33-22-12-9-20(14-23(22)34(27,28)29)19-7-3-17(4-8-19)15-36-16-18-5-10-21(11-6-18)24(25,26)35(30,31)32/h3-12,14H,2,13,15-16H2,1H3,(H2,27,28,29)(H2,30,31,32)
InChIKeySKSXHNAHTCRCLG-UHFFFAOYSA-N
XLogP5.61
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
CID 10281621
tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173263067
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 146602764
4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262879
2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 59820872
4-propoxy-3-[4-(trifluoromethyl)phenyl]aniline
CID 143655981
5-[2-propoxy-5-(trifluoromethyl)phenyl]pentane-2,3-diol
CID 83921363
1-(1,1-difluoroethyl)-4-(4-propoxyphenyl)benzene
CID 23188574
4-(3,4-dipropoxyphenyl)aniline
CID 61026286
2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol
CID 139707349
1,1,1-trifluoro-2-[2-propoxy-5-(trifluoromethyl)phenyl]propan-2-ol
CID 83949751

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid?
The IUPAC name of [5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid (CID 142085945) is [5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid.
What is the SMILES notation for [5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid?
The canonical SMILES for [5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid is CCCOc1ccc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)cc1P(=O)(O)O.
What is the InChIKey of [5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid?
The InChIKey is SKSXHNAHTCRCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O7P2S/c1-2-13-33-22-12-9-20(14-23(22)34(27,28)29)19-7-3-17(4-8-19)15-36-16-18-5-10-21(11-6-18)24(25,26)35(30,31)32/h3-12,14H,2,13,15-16H2,1H3,(H2,27,28,29)(H2,30,31,32).
What are the key properties of [5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid?
[5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid has a molecular weight of 558.48 g/mol, XLogP of 5.61, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid is sourced from PubChem (CID 142085945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).