[difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid

C22H22F2O6P2S — CID 162578022

IUPAC[difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
SMILESCc1cc(CSCc2ccc(-c3cccc(P(=O)(O)O)c3)cc2)ccc1C(F)(F)P(=O)(O)O
InChIInChI=1S/C22H22F2O6P2S/c1-15-11-17(7-10-21(15)22(23,24)32(28,29)30)14-33-13-16-5-8-18(9-6-16)19-3-2-4-20(12-19)31(25,26)27/h2-12H,13-14H2,1H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyKBQFUZZTPOUMDR-UHFFFAOYSA-N
MW514.42 g/mol
LogP5.13
Rot. Bonds8

About [difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid

[difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid (PubChem CID 162578022) has the molecular formula C22H22F2O6P2S and a molecular weight of 514.42 g/mol. Its IUPAC name is [difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
PubChem CID162578022
Molecular FormulaC22H22F2O6P2S
Molecular Weight514.42 g/mol
Exact Mass514.06
IUPAC Name[difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
SMILESCc1cc(CSCc2ccc(-c3cccc(P(=O)(O)O)c3)cc2)ccc1C(F)(F)P(=O)(O)O
InChIInChI=1S/C22H22F2O6P2S/c1-15-11-17(7-10-21(15)22(23,24)32(28,29)30)14-33-13-16-5-8-18(9-6-16)19-3-2-4-20(12-19)31(25,26)27/h2-12H,13-14H2,1H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyKBQFUZZTPOUMDR-UHFFFAOYSA-N
XLogP5.13
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid (CID 162578022) is [difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid is Cc1cc(CSCc2ccc(-c3cccc(P(=O)(O)O)c3)cc2)ccc1C(F)(F)P(=O)(O)O.
What is the InChIKey of [difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid?
The InChIKey is KBQFUZZTPOUMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O6P2S/c1-15-11-17(7-10-21(15)22(23,24)32(28,29)30)14-33-13-16-5-8-18(9-6-16)19-3-2-4-20(12-19)31(25,26)27/h2-12H,13-14H2,1H3,(H2,25,26,27)(H2,28,29,30).
What are the key properties of [difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid?
[difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid has a molecular weight of 514.42 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 162578022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).