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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Related Compounds

2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid
CID 175377121
3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 118028314
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid
CID 173210437
2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 139597058
(4S)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol
CID 104950006
3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid
CID 129078525
7-bromo-2-(2-phenylpropyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714792
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid
CID 141007243
2-(aminomethyl)-3,4-dihydro-2H-chromen-4-ol
CID 22645938

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).