N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide

C28H30F3NO6S — CID 166975304

IUPACN-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC1COC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H30F3NO6S/c29-28(30,31)39(33,34)32-24-19-36-25(20-35-16-21-10-4-1-5-11-21)27(38-18-23-14-8-3-9-15-23)26(24)37-17-22-12-6-2-7-13-22/h1-15,24-27,32H,16-20H2
InChIKeySMHAIBJZQBQBHB-UHFFFAOYSA-N
MW565.61 g/mol
LogP4.58
Rot. Bonds12

About N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide

N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 166975304) has the molecular formula C28H30F3NO6S and a molecular weight of 565.61 g/mol. Its IUPAC name is N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID166975304
Molecular FormulaC28H30F3NO6S
Molecular Weight565.61 g/mol
Exact Mass565.17
IUPAC NameN-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC1COC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H30F3NO6S/c29-28(30,31)39(33,34)32-24-19-36-25(20-35-16-21-10-4-1-5-11-21)27(38-18-23-14-8-3-9-15-23)26(24)37-17-22-12-6-2-7-13-22/h1-15,24-27,32H,16-20H2
InChIKeySMHAIBJZQBQBHB-UHFFFAOYSA-N
XLogP4.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681867
[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681876
N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 174153791
N-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]acetamide
CID 156818521
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
(4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-3-carbohydrazide
CID 156818505
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate
CID 140519564
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1,1,1-trifluoro-N-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]methanesulfonamide
CID 24770624

Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide (CID 166975304) is N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NC1COC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is SMHAIBJZQBQBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO6S/c29-28(30,31)39(33,34)32-24-19-36-25(20-35-16-21-10-4-1-5-11-21)27(38-18-23-14-8-3-9-15-23)26(24)37-17-22-12-6-2-7-13-22/h1-15,24-27,32H,16-20H2.
What are the key properties of N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 565.61 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 166975304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).