7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine

C13H16BrClO4S — CID 104521368

IUPAC7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C(Cl)c1cc2c(cc1Br)OCCCO2)S(C)(=O)=O
InChIInChI=1S/C13H16BrClO4S/c1-8(20(2,16)17)13(15)9-6-11-12(7-10(9)14)19-5-3-4-18-11/h6-8,13H,3-5H2,1-2H3
InChIKeyJSOAYWXFBOBPQJ-UHFFFAOYSA-N
MW383.69 g/mol
LogP3.32
Rot. Bonds3

About 7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 104521368) has the molecular formula C13H16BrClO4S and a molecular weight of 383.69 g/mol. Its IUPAC name is 7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID104521368
Molecular FormulaC13H16BrClO4S
Molecular Weight383.69 g/mol
Exact Mass381.96
IUPAC Name7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C(Cl)c1cc2c(cc1Br)OCCCO2)S(C)(=O)=O
InChIInChI=1S/C13H16BrClO4S/c1-8(20(2,16)17)13(15)9-6-11-12(7-10(9)14)19-5-3-4-18-11/h6-8,13H,3-5H2,1-2H3
InChIKeyJSOAYWXFBOBPQJ-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.69
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 113422371
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 114753517
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 114822441
6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433207
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79808947
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 104521368) is 7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine is CC(C(Cl)c1cc2c(cc1Br)OCCCO2)S(C)(=O)=O.
What is the InChIKey of 7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is JSOAYWXFBOBPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO4S/c1-8(20(2,16)17)13(15)9-6-11-12(7-10(9)14)19-5-3-4-18-11/h6-8,13H,3-5H2,1-2H3.
What are the key properties of 7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 383.69 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 104521368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).