1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene

C6H3Cl2NO4S — CID 141024898

IUPAC1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC=C(Cl)C(=S(=O)=O)C1Cl
InChIInChI=1S/C6H3Cl2NO4S/c7-3-1-2-4(9(10)11)5(8)6(3)14(12)13/h1-2,5H
InChIKeyNIABSPCOCMVQSA-UHFFFAOYSA-N
MW256.07 g/mol
LogP0.94
Rot. Bonds1

About 1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene

1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene (PubChem CID 141024898) has the molecular formula C6H3Cl2NO4S and a molecular weight of 256.07 g/mol. Its IUPAC name is 1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene
PubChem CID141024898
Molecular FormulaC6H3Cl2NO4S
Molecular Weight256.07 g/mol
Exact Mass254.92
IUPAC Name1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC=C(Cl)C(=S(=O)=O)C1Cl
InChIInChI=1S/C6H3Cl2NO4S/c7-3-1-2-4(9(10)11)5(8)6(3)14(12)13/h1-2,5H
InChIKeyNIABSPCOCMVQSA-UHFFFAOYSA-N
XLogP0.94
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 97304050
(2R)-2-chloro-4-nitro-2,3-dihydro-1H-imidazole
CID 90222265
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine
CID 149381350
(2R)-6-chloro-3-nitro-2-(trichloromethyl)-2H-chromene
CID 125495369
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
3-nitrobenzenesulfinyl chloride
CID 58597650
4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene
CID 89083416
3-nitro-2,6-dithiophen-2-yl-2H-thiopyran
CID 15518933
2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite
CID 174509176
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
2-chloro-5-nitrobenzenesulfinate
CID 5228765

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene (CID 141024898) is 1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene is O=[N+]([O-])C1=CC=C(Cl)C(=S(=O)=O)C1Cl.
What is the InChIKey of 1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene?
The InChIKey is NIABSPCOCMVQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO4S/c7-3-1-2-4(9(10)11)5(8)6(3)14(12)13/h1-2,5H.
What are the key properties of 1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene?
1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene has a molecular weight of 256.07 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-4-nitro-6-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 141024898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).