4-methylcyclohex-3-ene-1-sulfonyl chloride

C7H11ClO2S — CID 55280023

IUPAC4-methylcyclohex-3-ene-1-sulfonyl chloride
SMILESCC1=CCC(S(=O)(=O)Cl)CC1
InChIInChI=1S/C7H11ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2,7H,3-5H2,1H3
InChIKeyXJLDAKNKZYBQPO-UHFFFAOYSA-N
MW194.68 g/mol
LogP2.05
Rot. Bonds1

About 4-methylcyclohex-3-ene-1-sulfonyl chloride

4-methylcyclohex-3-ene-1-sulfonyl chloride (PubChem CID 55280023) has the molecular formula C7H11ClO2S and a molecular weight of 194.68 g/mol. Its IUPAC name is 4-methylcyclohex-3-ene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-methylcyclohex-3-ene-1-sulfonyl chloride
PubChem CID55280023
Molecular FormulaC7H11ClO2S
Molecular Weight194.68 g/mol
Exact Mass194.02
IUPAC Name4-methylcyclohex-3-ene-1-sulfonyl chloride
SMILESCC1=CCC(S(=O)(=O)Cl)CC1
InChIInChI=1S/C7H11ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2,7H,3-5H2,1H3
InChIKeyXJLDAKNKZYBQPO-UHFFFAOYSA-N
XLogP2.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.68
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohex-3-ene-1-sulfonyl chloride?
The IUPAC name of 4-methylcyclohex-3-ene-1-sulfonyl chloride (CID 55280023) is 4-methylcyclohex-3-ene-1-sulfonyl chloride.
What is the SMILES notation for 4-methylcyclohex-3-ene-1-sulfonyl chloride?
The canonical SMILES for 4-methylcyclohex-3-ene-1-sulfonyl chloride is CC1=CCC(S(=O)(=O)Cl)CC1.
What is the InChIKey of 4-methylcyclohex-3-ene-1-sulfonyl chloride?
The InChIKey is XJLDAKNKZYBQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2,7H,3-5H2,1H3.
What are the key properties of 4-methylcyclohex-3-ene-1-sulfonyl chloride?
4-methylcyclohex-3-ene-1-sulfonyl chloride has a molecular weight of 194.68 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohex-3-ene-1-sulfonyl chloride is sourced from PubChem (CID 55280023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).