[(E)-1-phenylpropylideneamino] methanesulfonate

C10H13NO3S — CID 134893092

IUPAC[(E)-1-phenylpropylideneamino] methanesulfonate
SMILESCC/C(=N\OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C10H13NO3S/c1-3-10(11-14-15(2,12)13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+
InChIKeyPRHGPVLGVOPSLB-ZHACJKMWSA-N
MW227.29 g/mol
LogP1.78
Rot. Bonds4

About [(E)-1-phenylpropylideneamino] methanesulfonate

[(E)-1-phenylpropylideneamino] methanesulfonate (PubChem CID 134893092) has the molecular formula C10H13NO3S and a molecular weight of 227.29 g/mol. Its IUPAC name is [(E)-1-phenylpropylideneamino] methanesulfonate.

Molecular Properties

Compound Name[(E)-1-phenylpropylideneamino] methanesulfonate
PubChem CID134893092
Molecular FormulaC10H13NO3S
Molecular Weight227.29 g/mol
Exact Mass227.06
IUPAC Name[(E)-1-phenylpropylideneamino] methanesulfonate
SMILESCC/C(=N\OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C10H13NO3S/c1-3-10(11-14-15(2,12)13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+
InChIKeyPRHGPVLGVOPSLB-ZHACJKMWSA-N
XLogP1.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetophenone oxime
CID 5464950
Acetophenonoxime
CID 69185
4'-Fluoroacetophenone oxime
CID 5382861
Phenylacetone ketoxime
CID 5911834
3-Methyl-4-phenyl-3-buten-2-one oxime
CID 6916168
1-Phenyl-1-ethanone oxime
CID 5324612
(1Z)-1-(4-Methylphenyl)ethanone oxime
CID 5385523
N'-(1-phenylheptylidene)methanesulfonohydrazide
CID 5333778
N'-(1-phenylethylidene)methanesulfonohydrazide
CID 5339778
Methylphenyl glyoxime
CID 135434846
Acetophenone, 4'-ethyl-, oxime
CID 5356505
1-(4-Fluorophenyl)ethanone oxime
CID 9497

Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylpropylideneamino] methanesulfonate?
The IUPAC name of [(E)-1-phenylpropylideneamino] methanesulfonate (CID 134893092) is [(E)-1-phenylpropylideneamino] methanesulfonate.
What is the SMILES notation for [(E)-1-phenylpropylideneamino] methanesulfonate?
The canonical SMILES for [(E)-1-phenylpropylideneamino] methanesulfonate is CC/C(=N\OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [(E)-1-phenylpropylideneamino] methanesulfonate?
The InChIKey is PRHGPVLGVOPSLB-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-3-10(11-14-15(2,12)13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+.
What are the key properties of [(E)-1-phenylpropylideneamino] methanesulfonate?
[(E)-1-phenylpropylideneamino] methanesulfonate has a molecular weight of 227.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylpropylideneamino] methanesulfonate is sourced from PubChem (CID 134893092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).