ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate

C14H19NO5S — CID 177447347

IUPACethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
SMILESCCOC(=O)C/C(CC)=N/OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO5S/c1-4-12(10-14(16)19-5-2)15-20-21(17,18)13-8-6-11(3)7-9-13/h6-9H,4-5,10H2,1-3H3/b15-12+
InChIKeyHYKUHRUZOZGEAQ-NTCAYCPXSA-N
MW313.38 g/mol
LogP2.42
Rot. Bonds7

About ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate

ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate (PubChem CID 177447347) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
PubChem CID177447347
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Nameethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
SMILESCCOC(=O)C/C(CC)=N/OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO5S/c1-4-12(10-14(16)19-5-2)15-20-21(17,18)13-8-6-11(3)7-9-13/h6-9H,4-5,10H2,1-3H3/b15-12+
InChIKeyHYKUHRUZOZGEAQ-NTCAYCPXSA-N
XLogP2.42
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate
CID 87327794
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819
ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720
ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 22648636
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate
CID 13379934
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate?
The IUPAC name of ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate (CID 177447347) is ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate.
What is the SMILES notation for ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate?
The canonical SMILES for ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate is CCOC(=O)C/C(CC)=N/OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate?
The InChIKey is HYKUHRUZOZGEAQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-4-12(10-14(16)19-5-2)15-20-21(17,18)13-8-6-11(3)7-9-13/h6-9H,4-5,10H2,1-3H3/b15-12+.
What are the key properties of ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate?
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate has a molecular weight of 313.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate is sourced from PubChem (CID 177447347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).