(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate

C16H13BrO6S — CID 26949328

IUPAC(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13BrO6S/c1-10(18)13-8-11(17)2-4-14(13)23-24(19,20)12-3-5-15-16(9-12)22-7-6-21-15/h2-5,8-9H,6-7H2,1H3
InChIKeyOXTDHQLLPFZLDC-UHFFFAOYSA-N
MW413.25 g/mol
LogP3.19
Rot. Bonds4

About (2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate

(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate (PubChem CID 26949328) has the molecular formula C16H13BrO6S and a molecular weight of 413.25 g/mol. Its IUPAC name is (2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate.

Molecular Properties

Compound Name(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
PubChem CID26949328
Molecular FormulaC16H13BrO6S
Molecular Weight413.25 g/mol
Exact Mass411.96
IUPAC Name(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13BrO6S/c1-10(18)13-8-11(17)2-4-14(13)23-24(19,20)12-3-5-15-16(9-12)22-7-6-21-15/h2-5,8-9H,6-7H2,1H3
InChIKeyOXTDHQLLPFZLDC-UHFFFAOYSA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate
CID 26949364
(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate
CID 26949362
(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538384
(2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26948912
1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone
CID 78906397
1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
CID 32674080
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-fluorobenzamide
CID 71941167
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26944194
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
CID 1448349

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The IUPAC name of (2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate (CID 26949328) is (2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate.
What is the SMILES notation for (2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The canonical SMILES for (2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate is CC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The InChIKey is OXTDHQLLPFZLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO6S/c1-10(18)13-8-11(17)2-4-14(13)23-24(19,20)12-3-5-15-16(9-12)22-7-6-21-15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of (2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate has a molecular weight of 413.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate is sourced from PubChem (CID 26949328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).