3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride

C8H13ClO2S — CID 55280024

IUPAC3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride
SMILESCC1=C(C)CC(S(=O)(=O)Cl)CC1
InChIInChI=1S/C8H13ClO2S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h8H,3-5H2,1-2H3
InChIKeyXPALHSKSKCJRBO-UHFFFAOYSA-N
MW208.71 g/mol
LogP2.44
Rot. Bonds1

About 3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride

3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride (PubChem CID 55280024) has the molecular formula C8H13ClO2S and a molecular weight of 208.71 g/mol. Its IUPAC name is 3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride.

Molecular Properties

Compound Name3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride
PubChem CID55280024
Molecular FormulaC8H13ClO2S
Molecular Weight208.71 g/mol
Exact Mass208.03
IUPAC Name3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride
SMILESCC1=C(C)CC(S(=O)(=O)Cl)CC1
InChIInChI=1S/C8H13ClO2S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h8H,3-5H2,1-2H3
InChIKeyXPALHSKSKCJRBO-UHFFFAOYSA-N
XLogP2.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.71
LogP ≤ 52.44
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 3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride?
The IUPAC name of 3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride (CID 55280024) is 3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride.
What is the SMILES notation for 3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride?
The canonical SMILES for 3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride is CC1=C(C)CC(S(=O)(=O)Cl)CC1.
What is the InChIKey of 3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride?
The InChIKey is XPALHSKSKCJRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h8H,3-5H2,1-2H3.
What are the key properties of 3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride?
3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride has a molecular weight of 208.71 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride is sourced from PubChem (CID 55280024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).