4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid

C16H16O5S — CID 88633200

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCC2COc3ccccc3O2)cc1
InChIInChI=1S/C16H16O5S/c17-22(18,19)14-9-6-12(7-10-14)5-8-13-11-20-15-3-1-2-4-16(15)21-13/h1-4,6-7,9-10,13H,5,8,11H2,(H,17,18,19)
InChIKeyZCAGJMFZRKCTQS-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.71
Rot. Bonds4

About 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid

4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid (PubChem CID 88633200) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
PubChem CID88633200
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCC2COc3ccccc3O2)cc1
InChIInChI=1S/C16H16O5S/c17-22(18,19)14-9-6-12(7-10-14)5-8-13-11-20-15-3-1-2-4-16(15)21-13/h1-4,6-7,9-10,13H,5,8,11H2,(H,17,18,19)
InChIKeyZCAGJMFZRKCTQS-UHFFFAOYSA-N
XLogP2.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid
CID 87941382
4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid
CID 87976537
4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 87940951
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 33250548
5-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]pyrimidin-2-amine
CID 124755755
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108530277
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
N-[[3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]phenyl]methyl]acetamide
CID 91792172
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
CID 98488242

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid (CID 88633200) is 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(CCC2COc3ccccc3O2)cc1.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid?
The InChIKey is ZCAGJMFZRKCTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c17-22(18,19)14-9-6-12(7-10-14)5-8-13-11-20-15-3-1-2-4-16(15)21-13/h1-4,6-7,9-10,13H,5,8,11H2,(H,17,18,19).
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid?
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid has a molecular weight of 320.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid is sourced from PubChem (CID 88633200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).