(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate

C11H13BrO5S — CID 102620940

IUPAC(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C11H13BrO5S/c1-18(13,14)17-7-8-5-9(12)11-10(6-8)15-3-2-4-16-11/h5-6H,2-4,7H2,1H3
InChIKeyCICMDMVTSVODBS-UHFFFAOYSA-N
MW337.19 g/mol
LogP2.09
Rot. Bonds3

About (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate

(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate (PubChem CID 102620940) has the molecular formula C11H13BrO5S and a molecular weight of 337.19 g/mol. Its IUPAC name is (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate
PubChem CID102620940
Molecular FormulaC11H13BrO5S
Molecular Weight337.19 g/mol
Exact Mass335.97
IUPAC Name(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C11H13BrO5S/c1-18(13,14)17-7-8-5-9(12)11-10(6-8)15-3-2-4-16-11/h5-6H,2-4,7H2,1H3
InChIKeyCICMDMVTSVODBS-UHFFFAOYSA-N
XLogP2.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
N-[2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]methanesulfonamide
CID 43326779
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylbutan-2-amine
CID 43326811
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963
4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122126923
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate?
The IUPAC name of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate (CID 102620940) is (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate.
What is the SMILES notation for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate?
The canonical SMILES for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate?
The InChIKey is CICMDMVTSVODBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO5S/c1-18(13,14)17-7-8-5-9(12)11-10(6-8)15-3-2-4-16-11/h5-6H,2-4,7H2,1H3.
What are the key properties of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate?
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate has a molecular weight of 337.19 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate is sourced from PubChem (CID 102620940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).