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

C18H22O7PS2+ — CID 175504393

IUPACbis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium
SMILESCOc1ccc(C[S@](=O)CO[P+](=O)OC[S@@](=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H22O7PS2/c1-22-17-7-3-15(4-8-17)11-27(20)13-24-26(19)25-14-28(21)12-16-5-9-18(23-2)10-6-16/h3-10H,11-14H2,1-2H3/q+1/t27-,28-/m0/s1
InChIKeyVZUYWDMMYGZODG-NSOVKSMOSA-N
MW445.48 g/mol
LogP3.51
Rot. Bonds12

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

bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium (PubChem CID 175504393) has the molecular formula C18H22O7PS2+ and a molecular weight of 445.48 g/mol. Its IUPAC name is bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium
PubChem CID175504393
Molecular FormulaC18H22O7PS2+
Molecular Weight445.48 g/mol
Exact Mass445.05
IUPAC Namebis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium
SMILESCOc1ccc(C[S@](=O)CO[P+](=O)OC[S@@](=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H22O7PS2/c1-22-17-7-3-15(4-8-17)11-27(20)13-24-26(19)25-14-28(21)12-16-5-9-18(23-2)10-6-16/h3-10H,11-14H2,1-2H3/q+1/t27-,28-/m0/s1
InChIKeyVZUYWDMMYGZODG-NSOVKSMOSA-N
XLogP3.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(ethylsulfinylmethyl)-4-methoxybenzene
CID 11074368
bis[[(S)-(4-methoxyphenyl)sulfinyl]methoxy]-oxophosphanium
CID 175504483
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 131858350
3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982858
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
1,2,3-trimethoxy-5-[(4-methoxyphenyl)methylsulfinyl]benzene
CID 10215306
benzyl-[(4-methoxyphenyl)methyl]-methylidene-λ4-sulfane
CID 100953226
1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene
CID 71699230
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982599
hydroxy-[[(S)-(4-methoxyphenyl)sulfinyl]methoxy]-oxophosphanium
CID 175504485
1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340850

Frequently Asked Questions

What is the IUPAC name of bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium?
The IUPAC name of bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium (CID 175504393) is bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium.
What is the SMILES notation for bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium?
The canonical SMILES for bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium is COc1ccc(C[S@](=O)CO[P+](=O)OC[S@@](=O)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium?
The InChIKey is VZUYWDMMYGZODG-NSOVKSMOSA-N. The full InChI is InChI=1S/C18H22O7PS2/c1-22-17-7-3-15(4-8-17)11-27(20)13-24-26(19)25-14-28(21)12-16-5-9-18(23-2)10-6-16/h3-10H,11-14H2,1-2H3/q+1/t27-,28-/m0/s1.
What are the key properties of bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium?
bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium has a molecular weight of 445.48 g/mol, XLogP of 3.51, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium is sourced from PubChem (CID 175504393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).