[(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

C28H33NO7S — CID 118108759

IUPAC[(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCO/N=C/C(OCc1ccccc1)C(OCc1ccccc1)C(COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C28H33NO7S/c1-32-29-18-26(34-20-24-14-8-4-9-15-24)28(35-21-25-16-10-5-11-17-25)27(36-37(2,30)31)22-33-19-23-12-6-3-7-13-23/h3-18,26-28H,19-22H2,1-2H3/b29-18+
InChIKeyBNOUHPPEPDXFQE-RDRPBHBLSA-N
MW527.64 g/mol
LogP4.35
Rot. Bonds16

About [(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

[(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (PubChem CID 118108759) has the molecular formula C28H33NO7S and a molecular weight of 527.64 g/mol. Its IUPAC name is [(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
PubChem CID118108759
Molecular FormulaC28H33NO7S
Molecular Weight527.64 g/mol
Exact Mass527.20
IUPAC Name[(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCO/N=C/C(OCc1ccccc1)C(OCc1ccccc1)C(COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C28H33NO7S/c1-32-29-18-26(34-20-24-14-8-4-9-15-24)28(35-21-25-16-10-5-11-17-25)27(36-37(2,30)31)22-33-19-23-12-6-3-7-13-23/h3-18,26-28H,19-22H2,1-2H3/b29-18+
InChIKeyBNOUHPPEPDXFQE-RDRPBHBLSA-N
XLogP4.35
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine
CID 6518340
[(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate
CID 118336505
[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 11228004
(2R,3R,4R,5E)-5-hydroxyimino-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 11750908
(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentan-1-ol
CID 14309454
[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate
CID 14603589
[(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
CID 101172971
[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
CID 134877469
(E)-2-[(1S)-2-methoxy-1-phenylethoxy]-N-phenylmethoxyethanimine
CID 134971942
[(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 134972298
[(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate
CID 134972328
(2R,3R,4S)-5-hydroxyimino-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 134972445

Frequently Asked Questions

What is the IUPAC name of [(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The IUPAC name of [(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (CID 118108759) is [(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.
What is the SMILES notation for [(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The canonical SMILES for [(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is CO/N=C/C(OCc1ccccc1)C(OCc1ccccc1)C(COCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The InChIKey is BNOUHPPEPDXFQE-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H33NO7S/c1-32-29-18-26(34-20-24-14-8-4-9-15-24)28(35-21-25-16-10-5-11-17-25)27(36-37(2,30)31)22-33-19-23-12-6-3-7-13-23/h3-18,26-28H,19-22H2,1-2H3/b29-18+.
What are the key properties of [(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
[(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate has a molecular weight of 527.64 g/mol, XLogP of 4.35, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 118108759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).