tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride

C16H20F4Na4O6P2S — CID 173263067

IUPACtetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H16F4O6P2S.4Na.4H/c17-15(18,27(21,22)23)13-5-1-11(2-6-13)9-29-10-12-3-7-14(8-4-12)16(19,20)28(24,25)26;;;;;;;;/h1-8H,9-10H2,(H2,21,22,23)(H2,24,25,26);;;;;;;;/q;4*+1;4*-1
InChIKeyWOUZEFKJVSSZOE-UHFFFAOYSA-N
MW570.30 g/mol
LogP-6.96
Rot. Bonds8

About tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride

tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride (PubChem CID 173263067) has the molecular formula C16H20F4Na4O6P2S and a molecular weight of 570.30 g/mol. Its IUPAC name is tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride.

Molecular Properties

Compound Nametetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
PubChem CID173263067
Molecular FormulaC16H20F4Na4O6P2S
Molecular Weight570.30 g/mol
Exact Mass570.00
IUPAC Nametetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H16F4O6P2S.4Na.4H/c17-15(18,27(21,22)23)13-5-1-11(2-6-13)9-29-10-12-3-7-14(8-4-12)16(19,20)28(24,25)26;;;;;;;;/h1-8H,9-10H2,(H2,21,22,23)(H2,24,25,26);;;;;;;;/q;4*+1;4*-1
InChIKeyWOUZEFKJVSSZOE-UHFFFAOYSA-N
XLogP-6.96
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.30
LogP ≤ 5-6.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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
[5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid
CID 142085945
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527410
3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid
CID 150506499
2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 139922684
[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10311567
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 59932197
[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10293559
[difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
CID 162578022
[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
CID 46878793
[[7-[difluoro(phosphono)methyl]naphthalen-2-yl]-difluoromethyl]-hydroxyphosphinate
CID 91930935

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride?
The IUPAC name of tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride (CID 173263067) is tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride.
What is the SMILES notation for tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride?
The canonical SMILES for tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride is O=P(O)(O)C(F)(F)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride?
The InChIKey is WOUZEFKJVSSZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O6P2S.4Na.4H/c17-15(18,27(21,22)23)13-5-1-11(2-6-13)9-29-10-12-3-7-14(8-4-12)16(19,20)28(24,25)26;;;;;;;;/h1-8H,9-10H2,(H2,21,22,23)(H2,24,25,26);;;;;;;;/q;4*+1;4*-1.
What are the key properties of tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride?
tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride has a molecular weight of 570.30 g/mol, XLogP of -6.96, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride is sourced from PubChem (CID 173263067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).