3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride

C9H9ClO4S — CID 2776386

IUPAC3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H9ClO4S/c10-15(11,12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2
InChIKeyADAGPISZFDLGCR-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.78
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride

3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride (PubChem CID 2776386) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride
PubChem CID2776386
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H9ClO4S/c10-15(11,12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2
InChIKeyADAGPISZFDLGCR-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride (CID 2776386) is 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride is O=S(=O)(Cl)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride?
The InChIKey is ADAGPISZFDLGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c10-15(11,12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride?
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride has a molecular weight of 248.69 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride is sourced from PubChem (CID 2776386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).