1,5-dibenzoyloxypentane-2,4-disulfonic acid

C19H20O10S2 — CID 123963465

IUPAC1,5-dibenzoyloxypentane-2,4-disulfonic acid
SMILESO=C(OCC(CC(COC(=O)c1ccccc1)S(=O)(=O)O)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C19H20O10S2/c20-18(14-7-3-1-4-8-14)28-12-16(30(22,23)24)11-17(31(25,26)27)13-29-19(21)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,23,24)(H,25,26,27)
InChIKeyQQVQPRWJYZFTSY-UHFFFAOYSA-N
MW472.49 g/mol
LogP1.60
Rot. Bonds10

About 1,5-dibenzoyloxypentane-2,4-disulfonic acid

1,5-dibenzoyloxypentane-2,4-disulfonic acid (PubChem CID 123963465) has the molecular formula C19H20O10S2 and a molecular weight of 472.49 g/mol. Its IUPAC name is 1,5-dibenzoyloxypentane-2,4-disulfonic acid.

Molecular Properties

Compound Name1,5-dibenzoyloxypentane-2,4-disulfonic acid
PubChem CID123963465
Molecular FormulaC19H20O10S2
Molecular Weight472.49 g/mol
Exact Mass472.05
IUPAC Name1,5-dibenzoyloxypentane-2,4-disulfonic acid
SMILESO=C(OCC(CC(COC(=O)c1ccccc1)S(=O)(=O)O)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C19H20O10S2/c20-18(14-7-3-1-4-8-14)28-12-16(30(22,23)24)11-17(31(25,26)27)13-29-19(21)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,23,24)(H,25,26,27)
InChIKeyQQVQPRWJYZFTSY-UHFFFAOYSA-N
XLogP1.60
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 569984
amino(benzoyloxy)methanesulfonic acid
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CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate
CID 174781773
(3-oxo-2-phenylpropyl) benzoate
CID 57075973
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-2-amino-3-chloropropyl] benzoate
CID 40622479
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127

Frequently Asked Questions

What is the IUPAC name of 1,5-dibenzoyloxypentane-2,4-disulfonic acid?
The IUPAC name of 1,5-dibenzoyloxypentane-2,4-disulfonic acid (CID 123963465) is 1,5-dibenzoyloxypentane-2,4-disulfonic acid.
What is the SMILES notation for 1,5-dibenzoyloxypentane-2,4-disulfonic acid?
The canonical SMILES for 1,5-dibenzoyloxypentane-2,4-disulfonic acid is O=C(OCC(CC(COC(=O)c1ccccc1)S(=O)(=O)O)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 1,5-dibenzoyloxypentane-2,4-disulfonic acid?
The InChIKey is QQVQPRWJYZFTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O10S2/c20-18(14-7-3-1-4-8-14)28-12-16(30(22,23)24)11-17(31(25,26)27)13-29-19(21)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,23,24)(H,25,26,27).
What are the key properties of 1,5-dibenzoyloxypentane-2,4-disulfonic acid?
1,5-dibenzoyloxypentane-2,4-disulfonic acid has a molecular weight of 472.49 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibenzoyloxypentane-2,4-disulfonic acid is sourced from PubChem (CID 123963465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).