[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate

C16H15FO4S — CID 71534590

IUPAC[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FO4S/c1-11-3-9-15(10-4-11)22(19,20)21-12(2)16(18)13-5-7-14(17)8-6-13/h3-10,12H,1-2H3/t12-/m1/s1
InChIKeyHNQGAUZMJIEXAA-GFCCVEGCSA-N
MW322.36 g/mol
LogP3.11
Rot. Bonds5

About [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 71534590) has the molecular formula C16H15FO4S and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
PubChem CID71534590
Molecular FormulaC16H15FO4S
Molecular Weight322.36 g/mol
Exact Mass322.07
IUPAC Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FO4S/c1-11-3-9-15(10-4-11)22(19,20)21-12(2)16(18)13-5-7-14(17)8-6-13/h3-10,12H,1-2H3/t12-/m1/s1
InChIKeyHNQGAUZMJIEXAA-GFCCVEGCSA-N
XLogP3.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.11
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 [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate (CID 71534590) is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is HNQGAUZMJIEXAA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15FO4S/c1-11-3-9-15(10-4-11)22(19,20)21-12(2)16(18)13-5-7-14(17)8-6-13/h3-10,12H,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 322.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71534590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).