(propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate

C12H15NO5S — CID 121014544

IUPAC(propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate
SMILESCC(C)=NOC(=O)C(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO5S/c1-9(2)13-17-12(14)10(3)18-19(15,16)11-7-5-4-6-8-11/h4-8,10H,1-3H3
InChIKeyILVOWQUPFJHLQY-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.72
Rot. Bonds5

About (propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate

(propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate (PubChem CID 121014544) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is (propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate
PubChem CID121014544
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate
SMILESCC(C)=NOC(=O)C(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO5S/c1-9(2)13-17-12(14)10(3)18-19(15,16)11-7-5-4-6-8-11/h4-8,10H,1-3H3
InChIKeyILVOWQUPFJHLQY-UHFFFAOYSA-N
XLogP1.72
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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

trimethylsilyl 2-(benzenesulfonyloxy)propanoate
CID 88550747
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
CID 87966251
CID 87966251
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
benzenesulfonyl 2-methylbut-2-enoate
CID 175009927
[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate
CID 175398336
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
(1-cyano-2-methylpropyl) benzenesulfonate
CID 121218806
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate
CID 139815316
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate?
The IUPAC name of (propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate (CID 121014544) is (propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate.
What is the SMILES notation for (propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate?
The canonical SMILES for (propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate is CC(C)=NOC(=O)C(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of (propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate?
The InChIKey is ILVOWQUPFJHLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-9(2)13-17-12(14)10(3)18-19(15,16)11-7-5-4-6-8-11/h4-8,10H,1-3H3.
What are the key properties of (propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate?
(propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate has a molecular weight of 285.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate is sourced from PubChem (CID 121014544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).