4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate

C18H22O6S2 — CID 98566885

IUPAC4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate
SMILESO=[S@](OCCCCOO[S@](=O)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H22O6S2/c19-25(16-18-11-5-2-6-12-18)24-21-13-7-8-14-22-26(20)23-15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2/t25-,26+/m0/s1
InChIKeyLLWCAMZYBRUNAO-IZZNHLLZSA-N
MW398.50 g/mol
LogP3.39
Rot. Bonds13

About 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate

4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate (PubChem CID 98566885) has the molecular formula C18H22O6S2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate.

Molecular Properties

Compound Name4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate
PubChem CID98566885
Molecular FormulaC18H22O6S2
Molecular Weight398.50 g/mol
Exact Mass398.09
IUPAC Name4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate
SMILESO=[S@](OCCCCOO[S@](=O)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H22O6S2/c19-25(16-18-11-5-2-6-12-18)24-21-13-7-8-14-22-26(20)23-15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2/t25-,26+/m0/s1
InChIKeyLLWCAMZYBRUNAO-IZZNHLLZSA-N
XLogP3.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sulfanyl phenylmethanesulfinate
CID 141352778
benzyl benzenesulfinate
CID 14197759
phenyl phenylmethanesulfinate
CID 57132104
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
dodecylperoxymethylbenzene
CID 88509810
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
(4-phenylphenyl)methyl sulfite
CID 175522755
2,4,6-tris(4-phenylmethoxybutoxy)-1,3,5-triazine
CID 139880669
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
tris(8-phenylmethoxyoctyl)borane
CID 102473578
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate?
The IUPAC name of 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate (CID 98566885) is 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate.
What is the SMILES notation for 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate?
The canonical SMILES for 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate is O=[S@](OCCCCOO[S@](=O)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate?
The InChIKey is LLWCAMZYBRUNAO-IZZNHLLZSA-N. The full InChI is InChI=1S/C18H22O6S2/c19-25(16-18-11-5-2-6-12-18)24-21-13-7-8-14-22-26(20)23-15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2/t25-,26+/m0/s1.
What are the key properties of 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate?
4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate has a molecular weight of 398.50 g/mol, XLogP of 3.39, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate is sourced from PubChem (CID 98566885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).