(2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate

C18H20O4S — CID 14489954

IUPAC(2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O4S/c1-14-9-11-16(12-10-14)23(20,21)22-13-18(2,3)17(19)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyUAPNETXIHRNCQR-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.61
Rot. Bonds6

About (2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate

(2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate (PubChem CID 14489954) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
PubChem CID14489954
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name(2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O4S/c1-14-9-11-16(12-10-14)23(20,21)22-13-18(2,3)17(19)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyUAPNETXIHRNCQR-UHFFFAOYSA-N
XLogP3.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate (CID 14489954) is (2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of (2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
The InChIKey is UAPNETXIHRNCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-14-9-11-16(12-10-14)23(20,21)22-13-18(2,3)17(19)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3.
What are the key properties of (2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
(2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate has a molecular weight of 332.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 14489954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).