1,3-benzodioxole-5-sulfonyl chloride

C7H5ClO4S — CID 4913401

IUPAC1,3-benzodioxole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C7H5ClO4S/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKeyICUBASIDCXDQAW-UHFFFAOYSA-N
MW220.63 g/mol
LogP1.34
Rot. Bonds1

About 1,3-benzodioxole-5-sulfonyl chloride

1,3-benzodioxole-5-sulfonyl chloride (PubChem CID 4913401) has the molecular formula C7H5ClO4S and a molecular weight of 220.63 g/mol. Its IUPAC name is 1,3-benzodioxole-5-sulfonyl chloride.

Molecular Properties

Compound Name1,3-benzodioxole-5-sulfonyl chloride
PubChem CID4913401
Molecular FormulaC7H5ClO4S
Molecular Weight220.63 g/mol
Exact Mass219.96
IUPAC Name1,3-benzodioxole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C7H5ClO4S/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKeyICUBASIDCXDQAW-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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Related Compounds

3,4-Dimethoxybenzenesulfonyl chloride
CID 2734183
3,4-Methylenedioxyphenylsulfonamide
CID 192809
Sodium 3,4-dimethoxybenzene-1-sulfinate
CID 23690751
3,4-(Methylenedioxy)thiophenol
CID 2759847
3,4-Dimethoxy-benzenesulfonic acid
CID 12217414
3,4-Dimethoxybenzene-1-sulfonyl fluoride
CID 15184248
2,2-Difluoro-1,3-dioxaindane-4-sulfonyl chloride
CID 17750111
2,2-Difluoro-1,3-dioxaindane-5-sulfonyl chloride
CID 22500053
1,3-Dioxaindane-4-sulfonyl chloride
CID 22500110
6-Methyl-1,3-dioxaindane-5-sulfonyl chloride
CID 24813838
2,2-Dimethyl-1,3-dioxaindane-5-sulfonyl chloride
CID 84706715
2,2-Difluoro-1,3-dioxaindane-5-sulfonamide
CID 97627273

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-sulfonyl chloride?
The IUPAC name of 1,3-benzodioxole-5-sulfonyl chloride (CID 4913401) is 1,3-benzodioxole-5-sulfonyl chloride.
What is the SMILES notation for 1,3-benzodioxole-5-sulfonyl chloride?
The canonical SMILES for 1,3-benzodioxole-5-sulfonyl chloride is O=S(=O)(Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-sulfonyl chloride?
The InChIKey is ICUBASIDCXDQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO4S/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2.
What are the key properties of 1,3-benzodioxole-5-sulfonyl chloride?
1,3-benzodioxole-5-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-5-sulfonyl chloride is sourced from PubChem (CID 4913401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).