[(E)-1-phenylethylideneamino] methanesulfonate

C9H11NO3S — CID 12765147

IUPAC[(E)-1-phenylethylideneamino] methanesulfonate
SMILESC/C(=N\OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C9H11NO3S/c1-8(10-13-14(2,11)12)9-6-4-3-5-7-9/h3-7H,1-2H3/b10-8+
InChIKeyCKHVJCRXHKXUGL-CSKARUKUSA-N
MW213.26 g/mol
LogP1.39
Rot. Bonds3

About [(E)-1-phenylethylideneamino] methanesulfonate

[(E)-1-phenylethylideneamino] methanesulfonate (PubChem CID 12765147) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is [(E)-1-phenylethylideneamino] methanesulfonate.

Molecular Properties

Compound Name[(E)-1-phenylethylideneamino] methanesulfonate
PubChem CID12765147
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name[(E)-1-phenylethylideneamino] methanesulfonate
SMILESC/C(=N\OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C9H11NO3S/c1-8(10-13-14(2,11)12)9-6-4-3-5-7-9/h3-7H,1-2H3/b10-8+
InChIKeyCKHVJCRXHKXUGL-CSKARUKUSA-N
XLogP1.39
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.39
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-phenylethylideneamino] methanesulfonate?
The IUPAC name of [(E)-1-phenylethylideneamino] methanesulfonate (CID 12765147) is [(E)-1-phenylethylideneamino] methanesulfonate.
What is the SMILES notation for [(E)-1-phenylethylideneamino] methanesulfonate?
The canonical SMILES for [(E)-1-phenylethylideneamino] methanesulfonate is C/C(=N\OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [(E)-1-phenylethylideneamino] methanesulfonate?
The InChIKey is CKHVJCRXHKXUGL-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-8(10-13-14(2,11)12)9-6-4-3-5-7-9/h3-7H,1-2H3/b10-8+.
What are the key properties of [(E)-1-phenylethylideneamino] methanesulfonate?
[(E)-1-phenylethylideneamino] methanesulfonate has a molecular weight of 213.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylethylideneamino] methanesulfonate is sourced from PubChem (CID 12765147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).