2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride

C7H4Cl2O3S — CID 88641359

IUPAC2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=C(Cl)C(=S(=O)=O)CC=C1
InChIInChI=1S/C7H4Cl2O3S/c8-6-4(7(9)10)2-1-3-5(6)13(11)12/h1-2H,3H2
InChIKeyCCEWKFJQIAHVPH-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.26
Rot. Bonds1

About 2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride

2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride (PubChem CID 88641359) has the molecular formula C7H4Cl2O3S and a molecular weight of 239.08 g/mol. Its IUPAC name is 2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
PubChem CID88641359
Molecular FormulaC7H4Cl2O3S
Molecular Weight239.08 g/mol
Exact Mass237.93
IUPAC Name2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=C(Cl)C(=S(=O)=O)CC=C1
InChIInChI=1S/C7H4Cl2O3S/c8-6-4(7(9)10)2-1-3-5(6)13(11)12/h1-2H,3H2
InChIKeyCCEWKFJQIAHVPH-UHFFFAOYSA-N
XLogP1.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The IUPAC name of 2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride (CID 88641359) is 2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride.
What is the SMILES notation for 2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The canonical SMILES for 2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride is O=C(Cl)C1=C(Cl)C(=S(=O)=O)CC=C1.
What is the InChIKey of 2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The InChIKey is CCEWKFJQIAHVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O3S/c8-6-4(7(9)10)2-1-3-5(6)13(11)12/h1-2H,3H2.
What are the key properties of 2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride has a molecular weight of 239.08 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride is sourced from PubChem (CID 88641359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).