(4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one

C12H11F3O2S — CID 132538527

IUPAC(4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one
SMILESCc1ccc([C@H]2OC(=O)C[C@@H]2SC(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2S/c1-7-2-4-8(5-3-7)11-9(6-10(16)17-11)18-12(13,14)15/h2-5,9,11H,6H2,1H3/t9-,11+/m0/s1
InChIKeyVOGKNYXUDKHANK-GXSJLCMTSA-N
MW276.28 g/mol
LogP3.60
Rot. Bonds2

About (4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one

(4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one (PubChem CID 132538527) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is (4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one
PubChem CID132538527
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Name(4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one
SMILESCc1ccc([C@H]2OC(=O)C[C@@H]2SC(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2S/c1-7-2-4-8(5-3-7)11-9(6-10(16)17-11)18-12(13,14)15/h2-5,9,11H,6H2,1H3/t9-,11+/m0/s1
InChIKeyVOGKNYXUDKHANK-GXSJLCMTSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one?
The IUPAC name of (4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one (CID 132538527) is (4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one.
What is the SMILES notation for (4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one?
The canonical SMILES for (4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one is Cc1ccc([C@H]2OC(=O)C[C@@H]2SC(F)(F)F)cc1.
What is the InChIKey of (4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one?
The InChIKey is VOGKNYXUDKHANK-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H11F3O2S/c1-7-2-4-8(5-3-7)11-9(6-10(16)17-11)18-12(13,14)15/h2-5,9,11H,6H2,1H3/t9-,11+/m0/s1.
What are the key properties of (4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one?
(4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one has a molecular weight of 276.28 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one is sourced from PubChem (CID 132538527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).