1,3-benzodioxole-4-sulfonyl chloride

C7H5ClO4S — CID 22500110

IUPAC1,3-benzodioxole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc2c1OCO2
InChIInChI=1S/C7H5ClO4S/c8-13(9,10)6-3-1-2-5-7(6)12-4-11-5/h1-3H,4H2
InChIKeyKLOJIPJDBCSTTI-UHFFFAOYSA-N
MW220.63 g/mol
LogP1.34
Rot. Bonds1

About 1,3-benzodioxole-4-sulfonyl chloride

1,3-benzodioxole-4-sulfonyl chloride (PubChem CID 22500110) has the molecular formula C7H5ClO4S and a molecular weight of 220.63 g/mol. Its IUPAC name is 1,3-benzodioxole-4-sulfonyl chloride.

Molecular Properties

Compound Name1,3-benzodioxole-4-sulfonyl chloride
PubChem CID22500110
Molecular FormulaC7H5ClO4S
Molecular Weight220.63 g/mol
Exact Mass219.96
IUPAC Name1,3-benzodioxole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc2c1OCO2
InChIInChI=1S/C7H5ClO4S/c8-13(9,10)6-3-1-2-5-7(6)12-4-11-5/h1-3H,4H2
InChIKeyKLOJIPJDBCSTTI-UHFFFAOYSA-N
XLogP1.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.63
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-4-sulfonyl chloride?
The IUPAC name of 1,3-benzodioxole-4-sulfonyl chloride (CID 22500110) is 1,3-benzodioxole-4-sulfonyl chloride.
What is the SMILES notation for 1,3-benzodioxole-4-sulfonyl chloride?
The canonical SMILES for 1,3-benzodioxole-4-sulfonyl chloride is O=S(=O)(Cl)c1cccc2c1OCO2.
What is the InChIKey of 1,3-benzodioxole-4-sulfonyl chloride?
The InChIKey is KLOJIPJDBCSTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO4S/c8-13(9,10)6-3-1-2-5-7(6)12-4-11-5/h1-3H,4H2.
What are the key properties of 1,3-benzodioxole-4-sulfonyl chloride?
1,3-benzodioxole-4-sulfonyl chloride has a molecular weight of 220.63 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-4-sulfonyl chloride is sourced from PubChem (CID 22500110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).