2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid

C10H14O7S — CID 132514551

IUPAC2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid
SMILESCOc1cc(C(C(O)CO)S(=O)(=O)O)ccc1O
InChIInChI=1S/C10H14O7S/c1-17-9-4-6(2-3-7(9)12)10(8(13)5-11)18(14,15)16/h2-4,8,10-13H,5H2,1H3,(H,14,15,16)
InChIKeyQLLGNVVQCPLKEW-UHFFFAOYSA-N
MW278.28 g/mol
LogP-0.32
Rot. Bonds5

About 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid

2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid (PubChem CID 132514551) has the molecular formula C10H14O7S and a molecular weight of 278.28 g/mol. Its IUPAC name is 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid
PubChem CID132514551
Molecular FormulaC10H14O7S
Molecular Weight278.28 g/mol
Exact Mass278.05
IUPAC Name2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid
SMILESCOc1cc(C(C(O)CO)S(=O)(=O)O)ccc1O
InChIInChI=1S/C10H14O7S/c1-17-9-4-6(2-3-7(9)12)10(8(13)5-11)18(14,15)16/h2-4,8,10-13H,5H2,1H3,(H,14,15,16)
InChIKeyQLLGNVVQCPLKEW-UHFFFAOYSA-N
XLogP-0.32
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 167473675
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
(1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid
CID 163116555
(2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
CID 177399566
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid
CID 175056796
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
(E,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-4-ene-1,2-diol
CID 70698191
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22339410
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid?
The IUPAC name of 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid (CID 132514551) is 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid.
What is the SMILES notation for 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid?
The canonical SMILES for 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid is COc1cc(C(C(O)CO)S(=O)(=O)O)ccc1O.
What is the InChIKey of 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid?
The InChIKey is QLLGNVVQCPLKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7S/c1-17-9-4-6(2-3-7(9)12)10(8(13)5-11)18(14,15)16/h2-4,8,10-13H,5H2,1H3,(H,14,15,16).
What are the key properties of 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid?
2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid has a molecular weight of 278.28 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid is sourced from PubChem (CID 132514551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).