6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine

C12H14Br2O4S — CID 113422371

IUPAC6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(C(Br)c1cc2c(cc1Br)OCCO2)S(C)(=O)=O
InChIInChI=1S/C12H14Br2O4S/c1-7(19(2,15)16)12(14)8-5-10-11(6-9(8)13)18-4-3-17-10/h5-7,12H,3-4H2,1-2H3
InChIKeyVCIVMCYEHHUAEA-UHFFFAOYSA-N
MW414.12 g/mol
LogP3.09
Rot. Bonds3

About 6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine

6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 113422371) has the molecular formula C12H14Br2O4S and a molecular weight of 414.12 g/mol. Its IUPAC name is 6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID113422371
Molecular FormulaC12H14Br2O4S
Molecular Weight414.12 g/mol
Exact Mass411.90
IUPAC Name6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(C(Br)c1cc2c(cc1Br)OCCO2)S(C)(=O)=O
InChIInChI=1S/C12H14Br2O4S/c1-7(19(2,15)16)12(14)8-5-10-11(6-9(8)13)18-4-3-17-10/h5-7,12H,3-4H2,1-2H3
InChIKeyVCIVMCYEHHUAEA-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.12
LogP ≤ 53.09
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

7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 104521368
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057451
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
CID 113422307
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 65152583

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine (CID 113422371) is 6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine is CC(C(Br)c1cc2c(cc1Br)OCCO2)S(C)(=O)=O.
What is the InChIKey of 6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is VCIVMCYEHHUAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O4S/c1-7(19(2,15)16)12(14)8-5-10-11(6-9(8)13)18-4-3-17-10/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 414.12 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 113422371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).