(4-oxohexan-2-ylideneamino) benzenesulfonate

C12H15NO4S — CID 173378651

IUPAC(4-oxohexan-2-ylideneamino) benzenesulfonate
SMILESCCC(=O)CC(C)=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-3-11(14)9-10(2)13-17-18(15,16)12-7-5-4-6-8-12/h4-8H,3,9H2,1-2H3
InChIKeyYGNJZRKDLFMGAS-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.14
Rot. Bonds6

About (4-oxohexan-2-ylideneamino) benzenesulfonate

(4-oxohexan-2-ylideneamino) benzenesulfonate (PubChem CID 173378651) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (4-oxohexan-2-ylideneamino) benzenesulfonate.

Molecular Properties

Compound Name(4-oxohexan-2-ylideneamino) benzenesulfonate
PubChem CID173378651
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(4-oxohexan-2-ylideneamino) benzenesulfonate
SMILESCCC(=O)CC(C)=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-3-11(14)9-10(2)13-17-18(15,16)12-7-5-4-6-8-12/h4-8H,3,9H2,1-2H3
InChIKeyYGNJZRKDLFMGAS-UHFFFAOYSA-N
XLogP2.14
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate
CID 87328764
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734
(5E)-5-triphenylsilyloxyiminohexan-3-one
CID 88531904
[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate
CID 87327794
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
(4-cyanoheptan-2-ylideneamino) benzenesulfonate
CID 140887426
[(E)-1-(5-acetamidothiophen-2-yl)ethylideneamino] benzenesulfonate
CID 135671994
[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate
CID 54598389
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
benzenesulfonyl propaneperoxoate
CID 174565875
(1-thiophen-2-ylethylideneamino) benzenesulfonate
CID 87078851

Frequently Asked Questions

What is the IUPAC name of (4-oxohexan-2-ylideneamino) benzenesulfonate?
The IUPAC name of (4-oxohexan-2-ylideneamino) benzenesulfonate (CID 173378651) is (4-oxohexan-2-ylideneamino) benzenesulfonate.
What is the SMILES notation for (4-oxohexan-2-ylideneamino) benzenesulfonate?
The canonical SMILES for (4-oxohexan-2-ylideneamino) benzenesulfonate is CCC(=O)CC(C)=NOS(=O)(=O)c1ccccc1.
What is the InChIKey of (4-oxohexan-2-ylideneamino) benzenesulfonate?
The InChIKey is YGNJZRKDLFMGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-11(14)9-10(2)13-17-18(15,16)12-7-5-4-6-8-12/h4-8H,3,9H2,1-2H3.
What are the key properties of (4-oxohexan-2-ylideneamino) benzenesulfonate?
(4-oxohexan-2-ylideneamino) benzenesulfonate has a molecular weight of 269.32 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxohexan-2-ylideneamino) benzenesulfonate is sourced from PubChem (CID 173378651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).