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

C7H4Cl2O3S — CID 88641364

IUPAC6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CC=CC(=S(=O)=O)C1Cl
InChIInChI=1S/C7H4Cl2O3S/c8-6-4(7(9)10)2-1-3-5(6)13(11)12/h1-3,6H
InChIKeyMSSHUKBGRGJPNX-UHFFFAOYSA-N
MW239.08 g/mol
LogP0.91
Rot. Bonds1

About 6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride

6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (PubChem CID 88641364) has the molecular formula C7H4Cl2O3S and a molecular weight of 239.08 g/mol. Its IUPAC name is 6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.

Molecular Properties

Compound Name6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
PubChem CID88641364
Molecular FormulaC7H4Cl2O3S
Molecular Weight239.08 g/mol
Exact Mass237.93
IUPAC Name6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CC=CC(=S(=O)=O)C1Cl
InChIInChI=1S/C7H4Cl2O3S/c8-6-4(7(9)10)2-1-3-5(6)13(11)12/h1-3,6H
InChIKeyMSSHUKBGRGJPNX-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
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': '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 6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The IUPAC name of 6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (CID 88641364) is 6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.
What is the SMILES notation for 6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The canonical SMILES for 6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is O=C(Cl)C1=CC=CC(=S(=O)=O)C1Cl.
What is the InChIKey of 6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The InChIKey is MSSHUKBGRGJPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O3S/c8-6-4(7(9)10)2-1-3-5(6)13(11)12/h1-3,6H.
What are the key properties of 6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride has a molecular weight of 239.08 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is sourced from PubChem (CID 88641364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).