1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride

C8H5Cl3O4S — CID 18964368

IUPAC1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride
SMILESO=C(Cl)C1=CC=CC(C(=O)Cl)(S(=O)(=O)Cl)C1
InChIInChI=1S/C8H5Cl3O4S/c9-6(12)5-2-1-3-8(4-5,7(10)13)16(11,14)15/h1-3H,4H2
InChIKeyJIMRSFDTUBLGOO-UHFFFAOYSA-N
MW303.55 g/mol
LogP1.71
Rot. Bonds3

About 1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride

1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride (PubChem CID 18964368) has the molecular formula C8H5Cl3O4S and a molecular weight of 303.55 g/mol. Its IUPAC name is 1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride
PubChem CID18964368
Molecular FormulaC8H5Cl3O4S
Molecular Weight303.55 g/mol
Exact Mass301.90
IUPAC Name1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride
SMILESO=C(Cl)C1=CC=CC(C(=O)Cl)(S(=O)(=O)Cl)C1
InChIInChI=1S/C8H5Cl3O4S/c9-6(12)5-2-1-3-8(4-5,7(10)13)16(11,14)15/h1-3H,4H2
InChIKeyJIMRSFDTUBLGOO-UHFFFAOYSA-N
XLogP1.71
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride?
The IUPAC name of 1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride (CID 18964368) is 1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride.
What is the SMILES notation for 1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride?
The canonical SMILES for 1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride is O=C(Cl)C1=CC=CC(C(=O)Cl)(S(=O)(=O)Cl)C1.
What is the InChIKey of 1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride?
The InChIKey is JIMRSFDTUBLGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O4S/c9-6(12)5-2-1-3-8(4-5,7(10)13)16(11,14)15/h1-3H,4H2.
What are the key properties of 1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride?
1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride has a molecular weight of 303.55 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride is sourced from PubChem (CID 18964368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).