(3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride

C10H5ClN2O3S — CID 136654451

IUPAC(3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride
SMILES[N-]=[N+]=C1C=C(S(=O)(=O)Cl)c2ccccc2C1=O
InChIInChI=1S/C10H5ClN2O3S/c11-17(15,16)9-5-8(13-12)10(14)7-4-2-1-3-6(7)9/h1-5H
InChIKeyHAGVXVSNIARVIZ-UHFFFAOYSA-N
MW268.68 g/mol
LogP1.46
Rot. Bonds1

About (3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride

(3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride (PubChem CID 136654451) has the molecular formula C10H5ClN2O3S and a molecular weight of 268.68 g/mol. Its IUPAC name is (3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride.

Molecular Properties

Compound Name(3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride
PubChem CID136654451
Molecular FormulaC10H5ClN2O3S
Molecular Weight268.68 g/mol
Exact Mass267.97
IUPAC Name(3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride
SMILES[N-]=[N+]=C1C=C(S(=O)(=O)Cl)c2ccccc2C1=O
InChIInChI=1S/C10H5ClN2O3S/c11-17(15,16)9-5-8(13-12)10(14)7-4-2-1-3-6(7)9/h1-5H
InChIKeyHAGVXVSNIARVIZ-UHFFFAOYSA-N
XLogP1.46
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride?
The IUPAC name of (3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride (CID 136654451) is (3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride.
What is the SMILES notation for (3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride?
The canonical SMILES for (3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride is [N-]=[N+]=C1C=C(S(=O)(=O)Cl)c2ccccc2C1=O.
What is the InChIKey of (3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride?
The InChIKey is HAGVXVSNIARVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O3S/c11-17(15,16)9-5-8(13-12)10(14)7-4-2-1-3-6(7)9/h1-5H.
What are the key properties of (3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride?
(3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride has a molecular weight of 268.68 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-diazo-4-oxonaphthalene-1-sulfonyl chloride is sourced from PubChem (CID 136654451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).