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

C16H16O6S — CID 26948912

IUPAC(2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16O6S/c1-2-19-13-5-3-4-6-15(13)22-23(17,18)12-7-8-14-16(11-12)21-10-9-20-14/h3-8,11H,2,9-10H2,1H3
InChIKeyUOGOENFQRCOOIN-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.62
Rot. Bonds5

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

(2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate (PubChem CID 26948912) has the molecular formula C16H16O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is (2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
PubChem CID26948912
Molecular FormulaC16H16O6S
Molecular Weight336.37 g/mol
Exact Mass336.07
IUPAC Name(2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16O6S/c1-2-19-13-5-3-4-6-15(13)22-23(17,18)12-7-8-14-16(11-12)21-10-9-20-14/h3-8,11H,2,9-10H2,1H3
InChIKeyUOGOENFQRCOOIN-UHFFFAOYSA-N
XLogP2.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.62
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

N-[(2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 53281595
(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39619436
2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate
CID 86912466
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
CID 2578550
(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26949328
(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26944194
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-methyl-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260129
N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 29375272
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 95969458
(2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate
CID 7488627
(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The IUPAC name of (2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate (CID 26948912) is (2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate.
What is the SMILES notation for (2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The canonical SMILES for (2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate is CCOc1ccccc1OS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The InChIKey is UOGOENFQRCOOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S/c1-2-19-13-5-3-4-6-15(13)22-23(17,18)12-7-8-14-16(11-12)21-10-9-20-14/h3-8,11H,2,9-10H2,1H3.
What are the key properties of (2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
(2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate has a molecular weight of 336.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate is sourced from PubChem (CID 26948912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).