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

C8H7ClO4S — CID 24813838

IUPAC6-methyl-1,3-benzodioxole-5-sulfonyl chloride
SMILESCc1cc2c(cc1S(=O)(=O)Cl)OCO2
InChIInChI=1S/C8H7ClO4S/c1-5-2-6-7(13-4-12-6)3-8(5)14(9,10)11/h2-3H,4H2,1H3
InChIKeyXDFACGYICDTWAH-UHFFFAOYSA-N
MW234.66 g/mol
LogP1.65
Rot. Bonds1

About 6-methyl-1,3-benzodioxole-5-sulfonyl chloride

6-methyl-1,3-benzodioxole-5-sulfonyl chloride (PubChem CID 24813838) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is 6-methyl-1,3-benzodioxole-5-sulfonyl chloride.

Molecular Properties

Compound Name6-methyl-1,3-benzodioxole-5-sulfonyl chloride
PubChem CID24813838
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Name6-methyl-1,3-benzodioxole-5-sulfonyl chloride
SMILESCc1cc2c(cc1S(=O)(=O)Cl)OCO2
InChIInChI=1S/C8H7ClO4S/c1-5-2-6-7(13-4-12-6)3-8(5)14(9,10)11/h2-3H,4H2,1H3
InChIKeyXDFACGYICDTWAH-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3-benzodioxole
CID 44138126
1,3-Benzodioxole-5-sulfonyl chloride
CID 4913401
4,5-Dimethoxy-2-methylbenzene-1-sulfonyl chloride
CID 16791394
6-benzyl-N-methyl-1,3-benzodioxole-5-sulfonamide
CID 10267089
3,4-Methylenedioxybenzyl methylsulfone
CID 66844900
2-(1,3-Dioxaindan-5-yl)ethane-1-sulfonyl chloride
CID 24257290
4,5-Dimethoxy-2-methylphenyl methyl sulphone
CID 170055
4,5-Dimethoxy-2-methylbenzene-1-thiol
CID 43626828
1-Ethylsulfonyl-4,5-dimethoxy-2-methylbenzene
CID 72024059
N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide
CID 100627764
4,5-Dimethoxy-2-(trifluoromethyl)benzenesulfonyl chloride
CID 22185888
[5-(2,4-Difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate
CID 70443645

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,3-benzodioxole-5-sulfonyl chloride?
The IUPAC name of 6-methyl-1,3-benzodioxole-5-sulfonyl chloride (CID 24813838) is 6-methyl-1,3-benzodioxole-5-sulfonyl chloride.
What is the SMILES notation for 6-methyl-1,3-benzodioxole-5-sulfonyl chloride?
The canonical SMILES for 6-methyl-1,3-benzodioxole-5-sulfonyl chloride is Cc1cc2c(cc1S(=O)(=O)Cl)OCO2.
What is the InChIKey of 6-methyl-1,3-benzodioxole-5-sulfonyl chloride?
The InChIKey is XDFACGYICDTWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c1-5-2-6-7(13-4-12-6)3-8(5)14(9,10)11/h2-3H,4H2,1H3.
What are the key properties of 6-methyl-1,3-benzodioxole-5-sulfonyl chloride?
6-methyl-1,3-benzodioxole-5-sulfonyl chloride has a molecular weight of 234.66 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,3-benzodioxole-5-sulfonyl chloride is sourced from PubChem (CID 24813838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).