2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid

C21H20O8S2 — CID 174887024

IUPAC2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(S(=O)(=O)O)c1.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C14H12O2.C7H8O6S2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-5-2-3-6(14(8,9)10)7(4-5)15(11,12)13/h1-10,13,15H;2-4H,1H3,(H,8,9,10)(H,11,12,13)
InChIKeyNHPITGDJJKIZPH-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.09
Rot. Bonds5

About 2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid

2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid (PubChem CID 174887024) has the molecular formula C21H20O8S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid
PubChem CID174887024
Molecular FormulaC21H20O8S2
Molecular Weight464.52 g/mol
Exact Mass464.06
IUPAC Name2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(S(=O)(=O)O)c1.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C14H12O2.C7H8O6S2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-5-2-3-6(14(8,9)10)7(4-5)15(11,12)13/h1-10,13,15H;2-4H,1H3,(H,8,9,10)(H,11,12,13)
InChIKeyNHPITGDJJKIZPH-UHFFFAOYSA-N
XLogP3.09
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1,2-diphenylethanone
CID 159399559
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694
2-hydroxy-1,2-diphenylethanone;naphthalene-2-sulfonic acid
CID 86743112
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid
CID 87744419
2-hydroxy-1,2-diphenylethanone;silyloxysilane
CID 173133276
2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084
5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid
CID 87587460
dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone
CID 157232033
2-hydroxy-1,2-diphenylethanone;1-phenylpropan-1-one
CID 174848942
2-hydroxy-1,2-diphenylethanone;prop-2-enoic acid
CID 57368066

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid?
The IUPAC name of 2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid (CID 174887024) is 2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid.
What is the SMILES notation for 2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid?
The canonical SMILES for 2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid is Cc1ccc(S(=O)(=O)O)c(S(=O)(=O)O)c1.O=C(c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of 2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid?
The InChIKey is NHPITGDJJKIZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C7H8O6S2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-5-2-3-6(14(8,9)10)7(4-5)15(11,12)13/h1-10,13,15H;2-4H,1H3,(H,8,9,10)(H,11,12,13).
What are the key properties of 2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid?
2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid has a molecular weight of 464.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid is sourced from PubChem (CID 174887024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).