(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid

C12H16O6S — CID 103574423

IUPAC(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid
SMILESCCOc1cc2c(cc1C(O)S(=O)(=O)O)OC(C)C2
InChIInChI=1S/C12H16O6S/c1-3-17-11-5-8-4-7(2)18-10(8)6-9(11)12(13)19(14,15)16/h5-7,12-13H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyAUBLOIDXCWWSLQ-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.29
Rot. Bonds4

About (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid

(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid (PubChem CID 103574423) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid
PubChem CID103574423
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid
SMILESCCOc1cc2c(cc1C(O)S(=O)(=O)O)OC(C)C2
InChIInChI=1S/C12H16O6S/c1-3-17-11-5-8-4-7(2)18-10(8)6-9(11)12(13)19(14,15)16/h5-7,12-13H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyAUBLOIDXCWWSLQ-UHFFFAOYSA-N
XLogP1.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanol
CID 43209051
2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 24695376
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(propylamino)ethanol
CID 62775282
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)heptan-1-ol
CID 65150817
cyclohexyl-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanol
CID 63893850
2-cyclopentyl-1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanol
CID 65150918
ethyl 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 60788248
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid
CID 63689683
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate
CID 102620688
(3-bromofuran-2-yl)-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanol
CID 63942614
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid
CID 62353082

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid?
The IUPAC name of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid (CID 103574423) is (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid.
What is the SMILES notation for (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid?
The canonical SMILES for (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid is CCOc1cc2c(cc1C(O)S(=O)(=O)O)OC(C)C2.
What is the InChIKey of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid?
The InChIKey is AUBLOIDXCWWSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-3-17-11-5-8-4-7(2)18-10(8)6-9(11)12(13)19(14,15)16/h5-7,12-13H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid?
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid has a molecular weight of 288.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid is sourced from PubChem (CID 103574423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).