[(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate

C28H33NO7S — CID 135014087

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

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

[(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate (PubChem CID 135014087) has the molecular formula C28H33NO7S and a molecular weight of 527.64 g/mol. Its IUPAC name is [(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate.

Molecular Properties

Compound Name[(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
PubChem CID135014087
Molecular FormulaC28H33NO7S
Molecular Weight527.64 g/mol
Exact Mass527.20
IUPAC Name[(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
SMILESCO/N=C/C(OCc1ccccc1)C(OCc1ccccc1)C(COS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C28H33NO7S/c1-32-29-18-26(33-19-23-12-6-3-7-13-23)28(35-21-25-16-10-5-11-17-25)27(22-36-37(2,30)31)34-20-24-14-8-4-9-15-24/h3-18,26-28H,19-22H2,1-2H3/b29-18+
InChIKeyHITPTJYQHHVVOQ-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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Frequently Asked Questions

What is the IUPAC name of [(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The IUPAC name of [(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate (CID 135014087) is [(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate.
What is the SMILES notation for [(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The canonical SMILES for [(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate is CO/N=C/C(OCc1ccccc1)C(OCc1ccccc1)C(COS(C)(=O)=O)OCc1ccccc1.
What is the InChIKey of [(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The InChIKey is HITPTJYQHHVVOQ-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H33NO7S/c1-32-29-18-26(33-19-23-12-6-3-7-13-23)28(35-21-25-16-10-5-11-17-25)27(22-36-37(2,30)31)34-20-24-14-8-4-9-15-24/h3-18,26-28H,19-22H2,1-2H3/b29-18+.
What are the key properties of [(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
[(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] 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-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate is sourced from PubChem (CID 135014087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).