2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid

C10H12O7S — CID 56989048

IUPAC2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid
SMILESO=C(CO)c1ccc(OCCS(=O)(=O)O)cc1O
InChIInChI=1S/C10H12O7S/c11-6-10(13)8-2-1-7(5-9(8)12)17-3-4-18(14,15)16/h1-2,5,11-12H,3-4,6H2,(H,14,15,16)
InChIKeyWVBUKGTZOGEHSZ-UHFFFAOYSA-N
MW276.27 g/mol
LogP-0.17
Rot. Bonds6

About 2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid

2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid (PubChem CID 56989048) has the molecular formula C10H12O7S and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid
PubChem CID56989048
Molecular FormulaC10H12O7S
Molecular Weight276.27 g/mol
Exact Mass276.03
IUPAC Name2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid
SMILESO=C(CO)c1ccc(OCCS(=O)(=O)O)cc1O
InChIInChI=1S/C10H12O7S/c11-6-10(13)8-2-1-7(5-9(8)12)17-3-4-18(14,15)16/h1-2,5,11-12H,3-4,6H2,(H,14,15,16)
InChIKeyWVBUKGTZOGEHSZ-UHFFFAOYSA-N
XLogP-0.17
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;hydride;2-(4-hydroxyphenoxy)ethanesulfonic acid
CID 173430756
3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
CID 57237268
2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid
CID 142419389
1-(2,4-dihydroxyphenyl)-2-hydroxyethanone
CID 11715230
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
methyl 2-hydroxy-4-(2-hydroxyethoxy)benzoate
CID 586358
2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
CID 19106015
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
1-[2-hydroxy-4-(3-phenoxypropoxy)phenyl]-2-phenylethanone
CID 54179065
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
CID 57157663

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid?
The IUPAC name of 2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid (CID 56989048) is 2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid?
The canonical SMILES for 2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid is O=C(CO)c1ccc(OCCS(=O)(=O)O)cc1O.
What is the InChIKey of 2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid?
The InChIKey is WVBUKGTZOGEHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7S/c11-6-10(13)8-2-1-7(5-9(8)12)17-3-4-18(14,15)16/h1-2,5,11-12H,3-4,6H2,(H,14,15,16).
What are the key properties of 2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid?
2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid has a molecular weight of 276.27 g/mol, XLogP of -0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid is sourced from PubChem (CID 56989048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).