2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid

C11H14O5S — CID 129115211

IUPAC2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid
SMILESCCC1CC(O)c2ccc(S(=O)(=O)O)cc2O1
InChIInChI=1S/C11H14O5S/c1-2-7-5-10(12)9-4-3-8(17(13,14)15)6-11(9)16-7/h3-4,6-7,10,12H,2,5H2,1H3,(H,13,14,15)
InChIKeyCEQJGDMMWOENHA-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.53
Rot. Bonds2

About 2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid

2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid (PubChem CID 129115211) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid.

Molecular Properties

Compound Name2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid
PubChem CID129115211
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid
SMILESCCC1CC(O)c2ccc(S(=O)(=O)O)cc2O1
InChIInChI=1S/C11H14O5S/c1-2-7-5-10(12)9-4-3-8(17(13,14)15)6-11(9)16-7/h3-4,6-7,10,12H,2,5H2,1H3,(H,13,14,15)
InChIKeyCEQJGDMMWOENHA-UHFFFAOYSA-N
XLogP1.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid?
The IUPAC name of 2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid (CID 129115211) is 2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid.
What is the SMILES notation for 2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid?
The canonical SMILES for 2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid is CCC1CC(O)c2ccc(S(=O)(=O)O)cc2O1.
What is the InChIKey of 2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid?
The InChIKey is CEQJGDMMWOENHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-2-7-5-10(12)9-4-3-8(17(13,14)15)6-11(9)16-7/h3-4,6-7,10,12H,2,5H2,1H3,(H,13,14,15).
What are the key properties of 2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid?
2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid has a molecular weight of 258.29 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid is sourced from PubChem (CID 129115211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).