[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

C16H15BrO5S — CID 54071671

IUPAC[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3ccc(Br)cc3O2)cc1
InChIInChI=1S/C16H15BrO5S/c1-11-2-5-14(6-3-11)23(18,19)21-10-13-9-20-15-7-4-12(17)8-16(15)22-13/h2-8,13H,9-10H2,1H3/t13-/m1/s1
InChIKeyMGWMTIHSOZLVQJ-CYBMUJFWSA-N
MW399.26 g/mol
LogP3.30
Rot. Bonds4

About [(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 54071671) has the molecular formula C16H15BrO5S and a molecular weight of 399.26 g/mol. Its IUPAC name is [(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID54071671
Molecular FormulaC16H15BrO5S
Molecular Weight399.26 g/mol
Exact Mass397.98
IUPAC Name[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3ccc(Br)cc3O2)cc1
InChIInChI=1S/C16H15BrO5S/c1-11-2-5-14(6-3-11)23(18,19)21-10-13-9-20-15-7-4-12(17)8-16(15)22-13/h2-8,13H,9-10H2,1H3/t13-/m1/s1
InChIKeyMGWMTIHSOZLVQJ-CYBMUJFWSA-N
XLogP3.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.30
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-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
CID 23284889
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 86586357
[(3R)-5,6-diamino-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 11302542
[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate
CID 11245807
[(2S)-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 87955105
[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 11280604
[6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87781178
[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 12042423
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy-tert-butyl-dimethylsilane
CID 20785499
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 173247589

Frequently Asked Questions

What is the IUPAC name of [(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (CID 54071671) is [(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2COc3ccc(Br)cc3O2)cc1.
What is the InChIKey of [(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MGWMTIHSOZLVQJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15BrO5S/c1-11-2-5-14(6-3-11)23(18,19)21-10-13-9-20-15-7-4-12(17)8-16(15)22-13/h2-8,13H,9-10H2,1H3/t13-/m1/s1.
What are the key properties of [(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 399.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54071671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).