4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid

C10H10O5S — CID 174331709

IUPAC4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid
SMILESO=CC1CC(S(=O)(=O)O)Oc2ccccc21
InChIInChI=1S/C10H10O5S/c11-6-7-5-10(16(12,13)14)15-9-4-2-1-3-8(7)9/h1-4,6-7,10H,5H2,(H,12,13,14)
InChIKeyRADBAONKAIVFAC-UHFFFAOYSA-N
MW242.25 g/mol
LogP0.97
Rot. Bonds2

About 4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid

4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid (PubChem CID 174331709) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid.

Molecular Properties

Compound Name4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid
PubChem CID174331709
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid
SMILESO=CC1CC(S(=O)(=O)O)Oc2ccccc21
InChIInChI=1S/C10H10O5S/c11-6-7-5-10(16(12,13)14)15-9-4-2-1-3-8(7)9/h1-4,6-7,10H,5H2,(H,12,13,14)
InChIKeyRADBAONKAIVFAC-UHFFFAOYSA-N
XLogP0.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-hydroxy-2-phenyl-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 174481286
4-(2-methylphenyl)-3,4-dihydro-2H-chromene-2-carbaldehyde
CID 174402467
2-oxo-3H-1-benzofuran-3-sulfonic acid
CID 139748470
CID 172855166
CID 172855166
2-(3-chlorophenyl)-6-hydroxy-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 174427381
3-hydroxy-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 174658679
5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid
CID 174432536
7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate
CID 123218550
2-[(2R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid
CID 57035759
(2R,4R)-2-methyl-4-(sulfamoylamino)-3,4-dihydro-2H-chromene
CID 165409978
[(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate
CID 22811077
(2R)-4-[2-(4-methylphenyl)ethenyl]-3,4-dihydro-2H-chromen-2-ol
CID 142714173

Frequently Asked Questions

What is the IUPAC name of 4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid?
The IUPAC name of 4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid (CID 174331709) is 4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid.
What is the SMILES notation for 4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid?
The canonical SMILES for 4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid is O=CC1CC(S(=O)(=O)O)Oc2ccccc21.
What is the InChIKey of 4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid?
The InChIKey is RADBAONKAIVFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c11-6-7-5-10(16(12,13)14)15-9-4-2-1-3-8(7)9/h1-4,6-7,10H,5H2,(H,12,13,14).
What are the key properties of 4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid?
4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid has a molecular weight of 242.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid is sourced from PubChem (CID 174331709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).