1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride

C9H13ClO2S — CID 55280528

IUPAC1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride
SMILESCC1=CC(C)(S(=O)(=O)Cl)CC(C)=C1
InChIInChI=1S/C9H13ClO2S/c1-7-4-8(2)6-9(3,5-7)13(10,11)12/h4-5H,6H2,1-3H3
InChIKeyCAMQBERFQZAIMM-UHFFFAOYSA-N
MW220.72 g/mol
LogP2.61
Rot. Bonds1

About 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride

1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 55280528) has the molecular formula C9H13ClO2S and a molecular weight of 220.72 g/mol. Its IUPAC name is 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID55280528
Molecular FormulaC9H13ClO2S
Molecular Weight220.72 g/mol
Exact Mass220.03
IUPAC Name1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride
SMILESCC1=CC(C)(S(=O)(=O)Cl)CC(C)=C1
InChIInChI=1S/C9H13ClO2S/c1-7-4-8(2)6-9(3,5-7)13(10,11)12/h4-5H,6H2,1-3H3
InChIKeyCAMQBERFQZAIMM-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.72
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride (CID 55280528) is 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride is CC1=CC(C)(S(=O)(=O)Cl)CC(C)=C1.
What is the InChIKey of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is CAMQBERFQZAIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2S/c1-7-4-8(2)6-9(3,5-7)13(10,11)12/h4-5H,6H2,1-3H3.
What are the key properties of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride?
1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride has a molecular weight of 220.72 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 55280528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).