4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride

C7H7ClO4S2 — CID 87333137

IUPAC4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride
SMILESCC1=CC(=S(=O)=O)C(S(=O)(=O)Cl)C=C1
InChIInChI=1S/C7H7ClO4S2/c1-5-2-3-7(14(8,11)12)6(4-5)13(9)10/h2-4,7H,1H3
InChIKeyWLJIAARMQSTENC-UHFFFAOYSA-N
MW254.72 g/mol
LogP0.49
Rot. Bonds1

About 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride

4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 87333137) has the molecular formula C7H7ClO4S2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID87333137
Molecular FormulaC7H7ClO4S2
Molecular Weight254.72 g/mol
Exact Mass253.95
IUPAC Name4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride
SMILESCC1=CC(=S(=O)=O)C(S(=O)(=O)Cl)C=C1
InChIInChI=1S/C7H7ClO4S2/c1-5-2-3-7(14(8,11)12)6(4-5)13(9)10/h2-4,7H,1H3
InChIKeyWLJIAARMQSTENC-UHFFFAOYSA-N
XLogP0.49
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride (CID 87333137) is 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride is CC1=CC(=S(=O)=O)C(S(=O)(=O)Cl)C=C1.
What is the InChIKey of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is WLJIAARMQSTENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4S2/c1-5-2-3-7(14(8,11)12)6(4-5)13(9)10/h2-4,7H,1H3.
What are the key properties of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride?
4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride has a molecular weight of 254.72 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 87333137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).