(3-oxopentan-2-ylideneamino) benzenesulfonate

C11H13NO4S — CID 173378620

IUPAC(3-oxopentan-2-ylideneamino) benzenesulfonate
SMILESCCC(=O)C(C)=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO4S/c1-3-11(13)9(2)12-16-17(14,15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyBLMAVNRUQJQZOO-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.75
Rot. Bonds5

About (3-oxopentan-2-ylideneamino) benzenesulfonate

(3-oxopentan-2-ylideneamino) benzenesulfonate (PubChem CID 173378620) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (3-oxopentan-2-ylideneamino) benzenesulfonate.

Molecular Properties

Compound Name(3-oxopentan-2-ylideneamino) benzenesulfonate
PubChem CID173378620
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(3-oxopentan-2-ylideneamino) benzenesulfonate
SMILESCCC(=O)C(C)=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO4S/c1-3-11(13)9(2)12-16-17(14,15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyBLMAVNRUQJQZOO-UHFFFAOYSA-N
XLogP1.75
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734
(4-oxohexan-2-ylideneamino) benzenesulfonate
CID 173378651
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate
CID 87328764
[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate
CID 87327794
[(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate
CID 123773464
[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate
CID 54598389
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
benzenesulfonyl propaneperoxoate
CID 174565875
(1-thiophen-2-ylethylideneamino) benzenesulfonate
CID 87078851
CID 87966251
CID 87966251
(4-cyanoheptan-2-ylideneamino) benzenesulfonate
CID 140887426

Frequently Asked Questions

What is the IUPAC name of (3-oxopentan-2-ylideneamino) benzenesulfonate?
The IUPAC name of (3-oxopentan-2-ylideneamino) benzenesulfonate (CID 173378620) is (3-oxopentan-2-ylideneamino) benzenesulfonate.
What is the SMILES notation for (3-oxopentan-2-ylideneamino) benzenesulfonate?
The canonical SMILES for (3-oxopentan-2-ylideneamino) benzenesulfonate is CCC(=O)C(C)=NOS(=O)(=O)c1ccccc1.
What is the InChIKey of (3-oxopentan-2-ylideneamino) benzenesulfonate?
The InChIKey is BLMAVNRUQJQZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-11(13)9(2)12-16-17(14,15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of (3-oxopentan-2-ylideneamino) benzenesulfonate?
(3-oxopentan-2-ylideneamino) benzenesulfonate has a molecular weight of 255.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxopentan-2-ylideneamino) benzenesulfonate is sourced from PubChem (CID 173378620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).