1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride

C8H5Cl3O4S — CID 87352057

IUPAC1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride
SMILESO=C(Cl)C1(Cl)C=CC=C(C(=O)S(=O)(=O)Cl)C1
InChIInChI=1S/C8H5Cl3O4S/c9-7(13)8(10)3-1-2-5(4-8)6(12)16(11,14)15/h1-3H,4H2
InChIKeyKNKUANWVFNEDDL-UHFFFAOYSA-N
MW303.55 g/mol
LogP1.71
Rot. Bonds2

About 1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride

1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 87352057) has the molecular formula C8H5Cl3O4S and a molecular weight of 303.55 g/mol. Its IUPAC name is 1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID87352057
Molecular FormulaC8H5Cl3O4S
Molecular Weight303.55 g/mol
Exact Mass301.90
IUPAC Name1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride
SMILESO=C(Cl)C1(Cl)C=CC=C(C(=O)S(=O)(=O)Cl)C1
InChIInChI=1S/C8H5Cl3O4S/c9-7(13)8(10)3-1-2-5(4-8)6(12)16(11,14)15/h1-3H,4H2
InChIKeyKNKUANWVFNEDDL-UHFFFAOYSA-N
XLogP1.71
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.55
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride (CID 87352057) is 1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride is O=C(Cl)C1(Cl)C=CC=C(C(=O)S(=O)(=O)Cl)C1.
What is the InChIKey of 1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is KNKUANWVFNEDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O4S/c9-7(13)8(10)3-1-2-5(4-8)6(12)16(11,14)15/h1-3H,4H2.
What are the key properties of 1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride?
1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 303.55 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-chlorosulfonylcarbonylcyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 87352057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).