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

C8H7ClO4S — CID 112551830

IUPAC2-methyl-1,3-benzodioxole-5-sulfonyl chloride
SMILESCC1Oc2ccc(S(=O)(=O)Cl)cc2O1
InChIInChI=1S/C8H7ClO4S/c1-5-12-7-3-2-6(14(9,10)11)4-8(7)13-5/h2-5H,1H3
InChIKeySVGHJDGQVAHOKQ-UHFFFAOYSA-N
MW234.66 g/mol
LogP1.73
Rot. Bonds1

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

2-methyl-1,3-benzodioxole-5-sulfonyl chloride (PubChem CID 112551830) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is 2-methyl-1,3-benzodioxole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-1,3-benzodioxole-5-sulfonyl chloride
PubChem CID112551830
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Name2-methyl-1,3-benzodioxole-5-sulfonyl chloride
SMILESCC1Oc2ccc(S(=O)(=O)Cl)cc2O1
InChIInChI=1S/C8H7ClO4S/c1-5-12-7-3-2-6(14(9,10)11)4-8(7)13-5/h2-5H,1H3
InChIKeySVGHJDGQVAHOKQ-UHFFFAOYSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzodioxole-5-sulfonyl chloride?
The IUPAC name of 2-methyl-1,3-benzodioxole-5-sulfonyl chloride (CID 112551830) is 2-methyl-1,3-benzodioxole-5-sulfonyl chloride.
What is the SMILES notation for 2-methyl-1,3-benzodioxole-5-sulfonyl chloride?
The canonical SMILES for 2-methyl-1,3-benzodioxole-5-sulfonyl chloride is CC1Oc2ccc(S(=O)(=O)Cl)cc2O1.
What is the InChIKey of 2-methyl-1,3-benzodioxole-5-sulfonyl chloride?
The InChIKey is SVGHJDGQVAHOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c1-5-12-7-3-2-6(14(9,10)11)4-8(7)13-5/h2-5H,1H3.
What are the key properties of 2-methyl-1,3-benzodioxole-5-sulfonyl chloride?
2-methyl-1,3-benzodioxole-5-sulfonyl chloride has a molecular weight of 234.66 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzodioxole-5-sulfonyl chloride is sourced from PubChem (CID 112551830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).