bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium

C28H22F4O5PS2+ — CID 175504422

IUPACbis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium
SMILESO=[P+](OC[S@@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1)OC[S@@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H22F4O5PS2/c29-23-9-1-19(2-10-23)27(20-3-11-24(30)12-4-20)39(34)17-36-38(33)37-18-40(35)28(21-5-13-25(31)14-6-21)22-7-15-26(32)16-8-22/h1-16,27-28H,17-18H2/q+1/t39-,40-/m1/s1
InChIKeyIOHKCLWAGDGROG-XRSDMRJBSA-N
MW609.58 g/mol
LogP7.22
Rot. Bonds12

About bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium

bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium (PubChem CID 175504422) has the molecular formula C28H22F4O5PS2+ and a molecular weight of 609.58 g/mol. Its IUPAC name is bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium
PubChem CID175504422
Molecular FormulaC28H22F4O5PS2+
Molecular Weight609.58 g/mol
Exact Mass609.06
IUPAC Namebis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium
SMILESO=[P+](OC[S@@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1)OC[S@@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H22F4O5PS2/c29-23-9-1-19(2-10-23)27(20-3-11-24(30)12-4-20)39(34)17-36-38(33)37-18-40(35)28(21-5-13-25(31)14-6-21)22-7-15-26(32)16-8-22/h1-16,27-28H,17-18H2/q+1/t39-,40-/m1/s1
InChIKeyIOHKCLWAGDGROG-XRSDMRJBSA-N
XLogP7.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.58
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[bis(4-fluorophenyl)methylsulfinyl]acetate
CID 141367821
2-[(S)-bis(4-fluorophenyl)methylsulfinyl]-N-hydroxyacetamide
CID 129385832
2-[bis(4-fluorophenyl)methylsulfinyl]-N-hydroxyacetamide
CID 13316557
2-[bis(4-fluorophenyl)methylsulfinyl]-N-methoxyacetamide
CID 11960308
1-[(4-fluorophenyl)-phenylmethyl]sulfinylpropan-2-one
CID 67474857
5-[bis(4-fluorophenyl)methylsulfinylmethyl]-1,3-thiazole
CID 155534330
bis[[(S)-(3-fluorophenyl)sulfinyl]methoxy]-oxophosphanium
CID 175504461
[chloro-(4-fluorophenyl)methyl] sulfite
CID 174847182
bis(4-fluorophenyl)methanamine
CID 10955039
bis(4-fluorophenyl)methyl-oxophosphanium
CID 154085746
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
1,2-bis(4-fluorophenyl)ethane-1,2-diamine;dihydrochloride
CID 53420253

Frequently Asked Questions

What is the IUPAC name of bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium?
The IUPAC name of bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium (CID 175504422) is bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium.
What is the SMILES notation for bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium?
The canonical SMILES for bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium is O=[P+](OC[S@@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1)OC[S@@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium?
The InChIKey is IOHKCLWAGDGROG-XRSDMRJBSA-N. The full InChI is InChI=1S/C28H22F4O5PS2/c29-23-9-1-19(2-10-23)27(20-3-11-24(30)12-4-20)39(34)17-36-38(33)37-18-40(35)28(21-5-13-25(31)14-6-21)22-7-15-26(32)16-8-22/h1-16,27-28H,17-18H2/q+1/t39-,40-/m1/s1.
What are the key properties of bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium?
bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium has a molecular weight of 609.58 g/mol, XLogP of 7.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(S)-bis(4-fluorophenyl)methylsulfinyl]methoxy]-oxophosphanium is sourced from PubChem (CID 175504422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).