benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one

C21H20O6S — CID 174475774

IUPACbenzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one
SMILESO=C(c1ccccc1)C(O)(CO)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C15H14O3.C6H6O3S/c16-11-15(18,13-9-5-2-6-10-13)14(17)12-7-3-1-4-8-12;7-10(8,9)6-4-2-1-3-5-6/h1-10,16,18H,11H2;1-5H,(H,7,8,9)
InChIKeyPVDXQFXHGKASQM-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.68
Rot. Bonds5

About benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one

benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one (PubChem CID 174475774) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one.

Molecular Properties

Compound Namebenzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one
PubChem CID174475774
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Namebenzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one
SMILESO=C(c1ccccc1)C(O)(CO)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C15H14O3.C6H6O3S/c16-11-15(18,13-9-5-2-6-10-13)14(17)12-7-3-1-4-8-12;7-10(8,9)6-4-2-1-3-5-6/h1-10,16,18H,11H2;1-5H,(H,7,8,9)
InChIKeyPVDXQFXHGKASQM-UHFFFAOYSA-N
XLogP2.68
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid;benzoic acid;ethane-1,2-diol
CID 90415206
3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid
CID 87615156
benzenesulfonic acid
CID 87196622
(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate
CID 19776986
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
3-hydroxy-2-(hydroxymethyl)-1,2-diphenylpropan-1-one
CID 150106671
benzenesulfonic acid;benzoic acid;butane-1,2-diol
CID 90416599
3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one
CID 144910591
(2-hydroxy-3-oxo-2,3-diphenylpropyl) N-methylsulfamate
CID 100918521
tricalcium;benzenesulfonic acid;hydride
CID 173198982

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one?
The IUPAC name of benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one (CID 174475774) is benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one.
What is the SMILES notation for benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one?
The canonical SMILES for benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one is O=C(c1ccccc1)C(O)(CO)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one?
The InChIKey is PVDXQFXHGKASQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3.C6H6O3S/c16-11-15(18,13-9-5-2-6-10-13)14(17)12-7-3-1-4-8-12;7-10(8,9)6-4-2-1-3-5-6/h1-10,16,18H,11H2;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one?
benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one has a molecular weight of 400.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one is sourced from PubChem (CID 174475774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).