(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate

C16H15BrO7S2 — CID 90273355

IUPAC(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate
SMILESCc1cc(Br)ccc1S(=O)(=O)OC1COc2ccc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C16H15BrO7S2/c1-10-7-11(17)3-6-15(10)26(20,21)24-16-9-22-13-5-4-12(25(2,18)19)8-14(13)23-16/h3-8,16H,9H2,1-2H3
InChIKeyNELZYLFVAMZQPE-UHFFFAOYSA-N
MW463.33 g/mol
LogP2.66
Rot. Bonds4

About (6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate

(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate (PubChem CID 90273355) has the molecular formula C16H15BrO7S2 and a molecular weight of 463.33 g/mol. Its IUPAC name is (6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate
PubChem CID90273355
Molecular FormulaC16H15BrO7S2
Molecular Weight463.33 g/mol
Exact Mass461.94
IUPAC Name(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate
SMILESCc1cc(Br)ccc1S(=O)(=O)OC1COc2ccc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C16H15BrO7S2/c1-10-7-11(17)3-6-15(10)26(20,21)24-16-9-22-13-5-4-12(25(2,18)19)8-14(13)23-16/h3-8,16H,9H2,1-2H3
InChIKeyNELZYLFVAMZQPE-UHFFFAOYSA-N
XLogP2.66
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate?
The IUPAC name of (6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate (CID 90273355) is (6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate.
What is the SMILES notation for (6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate?
The canonical SMILES for (6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate is Cc1cc(Br)ccc1S(=O)(=O)OC1COc2ccc(S(C)(=O)=O)cc2O1.
What is the InChIKey of (6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate?
The InChIKey is NELZYLFVAMZQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO7S2/c1-10-7-11(17)3-6-15(10)26(20,21)24-16-9-22-13-5-4-12(25(2,18)19)8-14(13)23-16/h3-8,16H,9H2,1-2H3.
What are the key properties of (6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate?
(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate has a molecular weight of 463.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate is sourced from PubChem (CID 90273355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).