3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid

C9H10O8S — CID 131834389

IUPAC3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid
SMILESO=C(O)CCc1cc(O)c(OS(=O)(=O)O)c(O)c1
InChIInChI=1S/C9H10O8S/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)17-18(14,15)16/h3-4,10-11H,1-2H2,(H,12,13)(H,14,15,16)
InChIKeyFTRQYRATPBLXED-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.30
Rot. Bonds5

About 3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid

3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid (PubChem CID 131834389) has the molecular formula C9H10O8S and a molecular weight of 278.24 g/mol. Its IUPAC name is 3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid
PubChem CID131834389
Molecular FormulaC9H10O8S
Molecular Weight278.24 g/mol
Exact Mass278.01
IUPAC Name3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid
SMILESO=C(O)CCc1cc(O)c(OS(=O)(=O)O)c(O)c1
InChIInChI=1S/C9H10O8S/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)17-18(14,15)16/h3-4,10-11H,1-2H2,(H,12,13)(H,14,15,16)
InChIKeyFTRQYRATPBLXED-UHFFFAOYSA-N
XLogP0.30
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.30
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-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CID 117289030
3,4-dihydroxy-2-sulfooxybenzoic acid
CID 22146453
2-(4-hydroxy-3-sulfooxyphenyl)acetic acid
CID 131831685
3-(3,5-dipropylphenyl)propanoic acid
CID 58963924
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid
CID 102396278
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
3-(4-hydroxy-3-methoxy-5-methylphenyl)propanoic acid
CID 117300165
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid?
The IUPAC name of 3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid (CID 131834389) is 3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid?
The canonical SMILES for 3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid is O=C(O)CCc1cc(O)c(OS(=O)(=O)O)c(O)c1.
What is the InChIKey of 3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid?
The InChIKey is FTRQYRATPBLXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O8S/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)17-18(14,15)16/h3-4,10-11H,1-2H2,(H,12,13)(H,14,15,16).
What are the key properties of 3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid?
3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid has a molecular weight of 278.24 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid is sourced from PubChem (CID 131834389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).