(4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one

C13H11F5O3S — CID 10914821

IUPAC(4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
SMILESCc1ccc([S@@](=O)[C@@H]2CC(=O)O[C@H]2C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H11F5O3S/c1-7-2-4-8(5-3-7)22(20)9-6-10(19)21-11(9)12(14,15)13(16,17)18/h2-5,9,11H,6H2,1H3/t9-,11-,22-/m1/s1
InChIKeyANOHFJZGVYZYNT-FGVQXUMUSA-N
MW342.29 g/mol
LogP2.98
Rot. Bonds3

About (4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one

(4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one (PubChem CID 10914821) has the molecular formula C13H11F5O3S and a molecular weight of 342.29 g/mol. Its IUPAC name is (4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
PubChem CID10914821
Molecular FormulaC13H11F5O3S
Molecular Weight342.29 g/mol
Exact Mass342.03
IUPAC Name(4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
SMILESCc1ccc([S@@](=O)[C@@H]2CC(=O)O[C@H]2C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H11F5O3S/c1-7-2-4-8(5-3-7)22(20)9-6-10(19)21-11(9)12(14,15)13(16,17)18/h2-5,9,11H,6H2,1H3/t9-,11-,22-/m1/s1
InChIKeyANOHFJZGVYZYNT-FGVQXUMUSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
The IUPAC name of (4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one (CID 10914821) is (4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one.
What is the SMILES notation for (4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
The canonical SMILES for (4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one is Cc1ccc([S@@](=O)[C@@H]2CC(=O)O[C@H]2C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
The InChIKey is ANOHFJZGVYZYNT-FGVQXUMUSA-N. The full InChI is InChI=1S/C13H11F5O3S/c1-7-2-4-8(5-3-7)22(20)9-6-10(19)21-11(9)12(14,15)13(16,17)18/h2-5,9,11H,6H2,1H3/t9-,11-,22-/m1/s1.
What are the key properties of (4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
(4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one has a molecular weight of 342.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one is sourced from PubChem (CID 10914821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).