[(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane

C28H32FNO5S — CID 174154759

IUPAC[(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane
SMILESCS(=O)(F)=N[C@@H]1COC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C28H32FNO5S/c1-36(29,31)30-25-20-33-26(21-32-17-22-11-5-2-6-12-22)28(35-19-24-15-9-4-10-16-24)27(25)34-18-23-13-7-3-8-14-23/h2-16,25-28H,17-21H2,1H3/t25-,26?,27?,28?,36?/m1/s1
InChIKeyOURYTGKUKJMATM-PPDSKXSESA-N
MW513.63 g/mol
LogP5.12
Rot. Bonds11

About [(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane

[(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane (PubChem CID 174154759) has the molecular formula C28H32FNO5S and a molecular weight of 513.63 g/mol. Its IUPAC name is [(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane
PubChem CID174154759
Molecular FormulaC28H32FNO5S
Molecular Weight513.63 g/mol
Exact Mass513.20
IUPAC Name[(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane
SMILESCS(=O)(F)=N[C@@H]1COC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C28H32FNO5S/c1-36(29,31)30-25-20-33-26(21-32-17-22-11-5-2-6-12-22)28(35-19-24-15-9-4-10-16-24)27(25)34-18-23-13-7-3-8-14-23/h2-16,25-28H,17-21H2,1H3/t25-,26?,27?,28?,36?/m1/s1
InChIKeyOURYTGKUKJMATM-PPDSKXSESA-N
XLogP5.12
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane?
The IUPAC name of [(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane (CID 174154759) is [(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane?
The canonical SMILES for [(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane is CS(=O)(F)=N[C@@H]1COC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane?
The InChIKey is OURYTGKUKJMATM-PPDSKXSESA-N. The full InChI is InChI=1S/C28H32FNO5S/c1-36(29,31)30-25-20-33-26(21-32-17-22-11-5-2-6-12-22)28(35-19-24-15-9-4-10-16-24)27(25)34-18-23-13-7-3-8-14-23/h2-16,25-28H,17-21H2,1H3/t25-,26?,27?,28?,36?/m1/s1.
What are the key properties of [(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane?
[(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane has a molecular weight of 513.63 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]imino-fluoro-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 174154759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).