(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate

C16H16O5S — CID 19776986

IUPAC(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate
SMILESCS(=O)(=O)OCC(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O5S/c1-22(19,20)21-12-16(18,14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2-11,18H,12H2,1H3
InChIKeyYQZULZKHWFCOKB-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.73
Rot. Bonds6

About (2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate

(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate (PubChem CID 19776986) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate.

Molecular Properties

Compound Name(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate
PubChem CID19776986
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate
SMILESCS(=O)(=O)OCC(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O5S/c1-22(19,20)21-12-16(18,14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2-11,18H,12H2,1H3
InChIKeyYQZULZKHWFCOKB-UHFFFAOYSA-N
XLogP1.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-oxo-2,3-diphenylpropyl) N-methylsulfamate
CID 100918521
3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one
CID 144910591
benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one
CID 174475774
methoxymethane;methyl 4-hydroxy-5-oxo-4,5-diphenylpentanoate
CID 70602974
3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid
CID 87615156
(2S)-3-anilino-2-hydroxy-1,2-diphenylpropan-1-one
CID 154714165
ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate
CID 10569466
2-(1,1-dichloroethoxy)-2-hydroxy-1,2-diphenylethanone
CID 70447241
1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one
CID 70616091
methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate
CID 19852270
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
(2-hydroxy-2-phenylbutyl) sulfamate
CID 88672538

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate?
The IUPAC name of (2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate (CID 19776986) is (2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate.
What is the SMILES notation for (2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate?
The canonical SMILES for (2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate is CS(=O)(=O)OCC(O)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate?
The InChIKey is YQZULZKHWFCOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-22(19,20)21-12-16(18,14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2-11,18H,12H2,1H3.
What are the key properties of (2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate?
(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate has a molecular weight of 320.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate is sourced from PubChem (CID 19776986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).