[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate

C12H15NO4S — CID 88531734

IUPAC[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
SMILESCCCC(=O)/C(C)=N/OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-3-7-12(14)10(2)13-17-18(15,16)11-8-5-4-6-9-11/h4-6,8-9H,3,7H2,1-2H3/b13-10+
InChIKeyPDHRCZZTAPCVRN-JLHYYAGUSA-N
MW269.32 g/mol
LogP2.14
Rot. Bonds6

About [(E)-3-oxohexan-2-ylideneamino] benzenesulfonate

[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate (PubChem CID 88531734) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is [(E)-3-oxohexan-2-ylideneamino] benzenesulfonate.

Molecular Properties

Compound Name[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
PubChem CID88531734
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
SMILESCCCC(=O)/C(C)=N/OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-3-7-12(14)10(2)13-17-18(15,16)11-8-5-4-6-9-11/h4-6,8-9H,3,7H2,1-2H3/b13-10+
InChIKeyPDHRCZZTAPCVRN-JLHYYAGUSA-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_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

(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
(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
[(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate
CID 123773464
(4-cyanoheptan-2-ylideneamino) benzenesulfonate
CID 140887426
[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate
CID 87327794
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
(1-thiophen-2-ylethylideneamino) benzenesulfonate
CID 87078851
CID 87966251
CID 87966251
[4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate
CID 170532227
benzenesulfonyl docosanoate
CID 140514307

Frequently Asked Questions

What is the IUPAC name of [(E)-3-oxohexan-2-ylideneamino] benzenesulfonate?
The IUPAC name of [(E)-3-oxohexan-2-ylideneamino] benzenesulfonate (CID 88531734) is [(E)-3-oxohexan-2-ylideneamino] benzenesulfonate.
What is the SMILES notation for [(E)-3-oxohexan-2-ylideneamino] benzenesulfonate?
The canonical SMILES for [(E)-3-oxohexan-2-ylideneamino] benzenesulfonate is CCCC(=O)/C(C)=N/OS(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-3-oxohexan-2-ylideneamino] benzenesulfonate?
The InChIKey is PDHRCZZTAPCVRN-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-7-12(14)10(2)13-17-18(15,16)11-8-5-4-6-9-11/h4-6,8-9H,3,7H2,1-2H3/b13-10+.
What are the key properties of [(E)-3-oxohexan-2-ylideneamino] benzenesulfonate?
[(E)-3-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 [(E)-3-oxohexan-2-ylideneamino] benzenesulfonate is sourced from PubChem (CID 88531734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).