(2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate

C17H18O5S — CID 18362467

IUPAC(2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O5S/c1-13-8-10-15(11-9-13)23(20,21)22-12-17(2,19)16(18)14-6-4-3-5-7-14/h3-11,19H,12H2,1-2H3
InChIKeyCSTVVWLQXIJRIB-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.33
Rot. Bonds6

About (2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate

(2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate (PubChem CID 18362467) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
PubChem CID18362467
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O5S/c1-13-8-10-15(11-9-13)23(20,21)22-12-17(2,19)16(18)14-6-4-3-5-7-14/h3-11,19H,12H2,1-2H3
InChIKeyCSTVVWLQXIJRIB-UHFFFAOYSA-N
XLogP2.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate (CID 18362467) is (2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(O)C(=O)c2ccccc2)cc1.
What is the InChIKey of (2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
The InChIKey is CSTVVWLQXIJRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-13-8-10-15(11-9-13)23(20,21)22-12-17(2,19)16(18)14-6-4-3-5-7-14/h3-11,19H,12H2,1-2H3.
What are the key properties of (2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
(2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate has a molecular weight of 334.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 18362467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).