(4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one

C13H11F5O2S — CID 10881933

IUPAC(4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
SMILESCc1ccc(S[C@@H]2CC(=O)O[C@@H]2C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H11F5O2S/c1-7-2-4-8(5-3-7)21-9-6-10(19)20-11(9)12(14,15)13(16,17)18/h2-5,9,11H,6H2,1H3/t9-,11+/m1/s1
InChIKeyJXVGZYKZVWOHEQ-KOLCDFICSA-N
MW326.29 g/mol
LogP3.97
Rot. Bonds3

About (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one

(4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one (PubChem CID 10881933) has the molecular formula C13H11F5O2S and a molecular weight of 326.29 g/mol. Its IUPAC name is (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
PubChem CID10881933
Molecular FormulaC13H11F5O2S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC Name(4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
SMILESCc1ccc(S[C@@H]2CC(=O)O[C@@H]2C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H11F5O2S/c1-7-2-4-8(5-3-7)21-9-6-10(19)20-11(9)12(14,15)13(16,17)18/h2-5,9,11H,6H2,1H3/t9-,11+/m1/s1
InChIKeyJXVGZYKZVWOHEQ-KOLCDFICSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one with MolForge

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Related Compounds

(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
(4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 10613632
(4R,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 10617173
(4R,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)oxolan-2-one
CID 10807449
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
CID 134916301
[(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate
CID 154712955
Methyl 3-((4-trifluoromethylphenyl)thio)propanoate
CID 163359750
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
The IUPAC name of (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one (CID 10881933) is (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one.
What is the SMILES notation for (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
The canonical SMILES for (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one is Cc1ccc(S[C@@H]2CC(=O)O[C@@H]2C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
The InChIKey is JXVGZYKZVWOHEQ-KOLCDFICSA-N. The full InChI is InChI=1S/C13H11F5O2S/c1-7-2-4-8(5-3-7)21-9-6-10(19)20-11(9)12(14,15)13(16,17)18/h2-5,9,11H,6H2,1H3/t9-,11+/m1/s1.
What are the key properties of (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
(4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one has a molecular weight of 326.29 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one is sourced from PubChem (CID 10881933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).