3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid

C10H12O6S — CID 6445227

IUPAC3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OCCCS(=O)(=O)O)c1ccccc1O
InChIInChI=1S/C10H12O6S/c11-9-5-2-1-4-8(9)10(12)16-6-3-7-17(13,14)15/h1-2,4-5,11H,3,6-7H2,(H,13,14,15)
InChIKeyCFUIODLLDBTDMR-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.83
Rot. Bonds5

About 3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid

3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid (PubChem CID 6445227) has the molecular formula C10H12O6S and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid
PubChem CID6445227
Molecular FormulaC10H12O6S
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Name3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OCCCS(=O)(=O)O)c1ccccc1O
InChIInChI=1S/C10H12O6S/c11-9-5-2-1-4-8(9)10(12)16-6-3-7-17(13,14)15/h1-2,4-5,11H,3,6-7H2,(H,13,14,15)
InChIKeyCFUIODLLDBTDMR-UHFFFAOYSA-N
XLogP0.83
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid (CID 6445227) is 3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid is O=C(OCCCS(=O)(=O)O)c1ccccc1O.
What is the InChIKey of 3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is CFUIODLLDBTDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S/c11-9-5-2-1-4-8(9)10(12)16-6-3-7-17(13,14)15/h1-2,4-5,11H,3,6-7H2,(H,13,14,15).
What are the key properties of 3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid?
3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 260.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 6445227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).