2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid

C16H16O6S — CID 87756744

IUPAC2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid
SMILESCc1cccc(S(=O)(=O)O)c1.O=Cc1cccc2c1OCCO2
InChIInChI=1S/C9H8O3.C7H8O3S/c10-6-7-2-1-3-8-9(7)12-5-4-11-8;1-6-3-2-4-7(5-6)11(8,9)10/h1-3,6H,4-5H2;2-5H,1H3,(H,8,9,10)
InChIKeyHDDZRBDGTGLOES-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.51
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid

2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid (PubChem CID 87756744) has the molecular formula C16H16O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid
PubChem CID87756744
Molecular FormulaC16H16O6S
Molecular Weight336.37 g/mol
Exact Mass336.07
IUPAC Name2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid
SMILESCc1cccc(S(=O)(=O)O)c1.O=Cc1cccc2c1OCCO2
InChIInChI=1S/C9H8O3.C7H8O3S/c10-6-7-2-1-3-8-9(7)12-5-4-11-8;1-6-3-2-4-7(5-6)11(8,9)10/h1-3,6H,4-5H2;2-5H,1H3,(H,8,9,10)
InChIKeyHDDZRBDGTGLOES-UHFFFAOYSA-N
XLogP2.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diazomethane;bis(3-methylbenzenesulfonic acid)
CID 160752493
3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90363738
1-ethenylsulfonyl-3-methylbenzene
CID 62950196
5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 71894447
2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde
CID 174933415
3-methylbenzenesulfonic acid;1-phenylpiperidine
CID 174770364
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838076
N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]-3-methylbenzenesulfonamide
CID 71151728
4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal
CID 91803560
2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
CID 105085688

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid (CID 87756744) is 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid is Cc1cccc(S(=O)(=O)O)c1.O=Cc1cccc2c1OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid?
The InChIKey is HDDZRBDGTGLOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C7H8O3S/c10-6-7-2-1-3-8-9(7)12-5-4-11-8;1-6-3-2-4-7(5-6)11(8,9)10/h1-3,6H,4-5H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid?
2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid has a molecular weight of 336.37 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid is sourced from PubChem (CID 87756744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).