5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine

C12H10Br3NO4S2 — CID 87709397

IUPAC5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine
SMILESO=S(=O)(c1ccccn1)C(Br)(Br)Br.O=S(=O)=C1C=CC=CC1
InChIInChI=1S/C6H4Br3NO2S.C6H6O2S/c7-6(8,9)13(11,12)5-3-1-2-4-10-5;7-9(8)6-4-2-1-3-5-6/h1-4H;1-4H,5H2
InChIKeySAOZFEKEUSQIHN-UHFFFAOYSA-N
MW536.06 g/mol
LogP3.21
Rot. Bonds1

About 5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine

5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine (PubChem CID 87709397) has the molecular formula C12H10Br3NO4S2 and a molecular weight of 536.06 g/mol. Its IUPAC name is 5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine.

Molecular Properties

Compound Name5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine
PubChem CID87709397
Molecular FormulaC12H10Br3NO4S2
Molecular Weight536.06 g/mol
Exact Mass532.76
IUPAC Name5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine
SMILESO=S(=O)(c1ccccn1)C(Br)(Br)Br.O=S(=O)=C1C=CC=CC1
InChIInChI=1S/C6H4Br3NO2S.C6H6O2S/c7-6(8,9)13(11,12)5-3-1-2-4-10-5;7-9(8)6-4-2-1-3-5-6/h1-4H;1-4H,5H2
InChIKeySAOZFEKEUSQIHN-UHFFFAOYSA-N
XLogP3.21
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.06
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine?
The IUPAC name of 5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine (CID 87709397) is 5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine.
What is the SMILES notation for 5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine?
The canonical SMILES for 5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine is O=S(=O)(c1ccccn1)C(Br)(Br)Br.O=S(=O)=C1C=CC=CC1.
What is the InChIKey of 5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine?
The InChIKey is SAOZFEKEUSQIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br3NO2S.C6H6O2S/c7-6(8,9)13(11,12)5-3-1-2-4-10-5;7-9(8)6-4-2-1-3-5-6/h1-4H;1-4H,5H2.
What are the key properties of 5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine?
5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine has a molecular weight of 536.06 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine is sourced from PubChem (CID 87709397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).