2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid

C22H22O5S — CID 87744419

IUPAC2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1C(=O)C(O)c1ccccc1
InChIInChI=1S/C15H14O2.C7H8O3S/c1-11-7-5-6-10-13(11)15(17)14(16)12-8-3-2-4-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,14,16H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyXNPHLAMQNDVRCW-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.15
Rot. Bonds4

About 2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid

2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid (PubChem CID 87744419) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid
PubChem CID87744419
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1C(=O)C(O)c1ccccc1
InChIInChI=1S/C15H14O2.C7H8O3S/c1-11-7-5-6-10-13(11)15(17)14(16)12-8-3-2-4-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,14,16H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyXNPHLAMQNDVRCW-UHFFFAOYSA-N
XLogP4.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87433563
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
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CID 6371597
CID 6371597
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid?
The IUPAC name of 2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid (CID 87744419) is 2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1C(=O)C(O)c1ccccc1.
What is the InChIKey of 2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid?
The InChIKey is XNPHLAMQNDVRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2.C7H8O3S/c1-11-7-5-6-10-13(11)15(17)14(16)12-8-3-2-4-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,14,16H,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid?
2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid has a molecular weight of 398.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87744419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).