6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride

C7H4ClN3O3S — CID 154204884

IUPAC6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILES[N-]=[N+]=NC1C(C(=O)Cl)=CC=CC1=S(=O)=O
InChIInChI=1S/C7H4ClN3O3S/c8-7(12)4-2-1-3-5(15(13)14)6(4)10-11-9/h1-3,6H
InChIKeyBLEQWWQDWQKRKZ-UHFFFAOYSA-N
MW245.65 g/mol
LogP0.98
Rot. Bonds2

About 6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride

6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (PubChem CID 154204884) has the molecular formula C7H4ClN3O3S and a molecular weight of 245.65 g/mol. Its IUPAC name is 6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.

Molecular Properties

Compound Name6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
PubChem CID154204884
Molecular FormulaC7H4ClN3O3S
Molecular Weight245.65 g/mol
Exact Mass244.97
IUPAC Name6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILES[N-]=[N+]=NC1C(C(=O)Cl)=CC=CC1=S(=O)=O
InChIInChI=1S/C7H4ClN3O3S/c8-7(12)4-2-1-3-5(15(13)14)6(4)10-11-9/h1-3,6H
InChIKeyBLEQWWQDWQKRKZ-UHFFFAOYSA-N
XLogP0.98
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.65
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The IUPAC name of 6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (CID 154204884) is 6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.
What is the SMILES notation for 6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The canonical SMILES for 6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is [N-]=[N+]=NC1C(C(=O)Cl)=CC=CC1=S(=O)=O.
What is the InChIKey of 6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The InChIKey is BLEQWWQDWQKRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O3S/c8-7(12)4-2-1-3-5(15(13)14)6(4)10-11-9/h1-3,6H.
What are the key properties of 6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride has a molecular weight of 245.65 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is sourced from PubChem (CID 154204884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).