2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride

C8H7ClO3S — CID 87891973

IUPAC2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESCC1=C(C(=O)Cl)C=CC(=S(=O)=O)C1
InChIInChI=1S/C8H7ClO3S/c1-5-4-6(13(11)12)2-3-7(5)8(9)10/h2-3H,4H2,1H3
InChIKeyRXWLDAZUMWZUGO-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.08
Rot. Bonds1

About 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride

2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride (PubChem CID 87891973) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
PubChem CID87891973
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESCC1=C(C(=O)Cl)C=CC(=S(=O)=O)C1
InChIInChI=1S/C8H7ClO3S/c1-5-4-6(13(11)12)2-3-7(5)8(9)10/h2-3H,4H2,1H3
InChIKeyRXWLDAZUMWZUGO-UHFFFAOYSA-N
XLogP1.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.08
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'}

Analyze 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
CID 54179452
5,6-Dichloro-4-methyl-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
CID 88309317
2-Chloro-3-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
CID 88641359
4-Methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride
CID 88717923
6-Methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
CID 150348506
4-Sulfinylcyclohexa-1,5-diene-1-carbonyl chloride
CID 175385810

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The IUPAC name of 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride (CID 87891973) is 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride.
What is the SMILES notation for 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The canonical SMILES for 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride is CC1=C(C(=O)Cl)C=CC(=S(=O)=O)C1.
What is the InChIKey of 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The InChIKey is RXWLDAZUMWZUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-5-4-6(13(11)12)2-3-7(5)8(9)10/h2-3H,4H2,1H3.
What are the key properties of 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride has a molecular weight of 218.66 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride is sourced from PubChem (CID 87891973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).