2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride

C9H9ClO4S — CID 84706715

IUPAC2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride
SMILESCC1(C)Oc2ccc(S(=O)(=O)Cl)cc2O1
InChIInChI=1S/C9H9ClO4S/c1-9(2)13-7-4-3-6(15(10,11)12)5-8(7)14-9/h3-5H,1-2H3
InChIKeyOQAODSXOFUPNNU-UHFFFAOYSA-N
MW248.69 g/mol
LogP2.12
Rot. Bonds1

About 2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride

2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride (PubChem CID 84706715) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride
PubChem CID84706715
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride
SMILESCC1(C)Oc2ccc(S(=O)(=O)Cl)cc2O1
InChIInChI=1S/C9H9ClO4S/c1-9(2)13-7-4-3-6(15(10,11)12)5-8(7)14-9/h3-5H,1-2H3
InChIKeyOQAODSXOFUPNNU-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride?
The IUPAC name of 2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride (CID 84706715) is 2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride.
What is the SMILES notation for 2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride?
The canonical SMILES for 2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride is CC1(C)Oc2ccc(S(=O)(=O)Cl)cc2O1.
What is the InChIKey of 2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride?
The InChIKey is OQAODSXOFUPNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-9(2)13-7-4-3-6(15(10,11)12)5-8(7)14-9/h3-5H,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride?
2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride has a molecular weight of 248.69 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-benzodioxole-5-sulfonyl chloride is sourced from PubChem (CID 84706715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).