(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane

C13H13F5O2S — CID 134929025

IUPAC(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane
SMILESCc1ccc([S@](=O)C[C@@]2(CC(F)(F)C(F)(F)F)CO2)cc1
InChIInChI=1S/C13H13F5O2S/c1-9-2-4-10(5-3-9)21(19)8-11(7-20-11)6-12(14,15)13(16,17)18/h2-5H,6-8H2,1H3/t11-,21-/m1/s1
InChIKeyMWPUBHRXISHXTL-WSVYEEACSA-N
MW328.30 g/mol
LogP3.46
Rot. Bonds5

About (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane

(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane (PubChem CID 134929025) has the molecular formula C13H13F5O2S and a molecular weight of 328.30 g/mol. Its IUPAC name is (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane.

Molecular Properties

Compound Name(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane
PubChem CID134929025
Molecular FormulaC13H13F5O2S
Molecular Weight328.30 g/mol
Exact Mass328.06
IUPAC Name(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane
SMILESCc1ccc([S@](=O)C[C@@]2(CC(F)(F)C(F)(F)F)CO2)cc1
InChIInChI=1S/C13H13F5O2S/c1-9-2-4-10(5-3-9)21(19)8-11(7-20-11)6-12(14,15)13(16,17)18/h2-5H,6-8H2,1H3/t11-,21-/m1/s1
InChIKeyMWPUBHRXISHXTL-WSVYEEACSA-N
XLogP3.46
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-1-(p-tolylsulfonyl)-2-propanone
CID 72196320
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
Ctk3H9773
CID 10657326
1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
CID 10988687
(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11779969
(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13624105
(2R)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13899495
1-[(E)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190135
1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190136
1-(3-Ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
CID 121008073
1-(3-Ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
CID 134876134

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane?
The IUPAC name of (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane (CID 134929025) is (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane.
What is the SMILES notation for (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane?
The canonical SMILES for (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane is Cc1ccc([S@](=O)C[C@@]2(CC(F)(F)C(F)(F)F)CO2)cc1.
What is the InChIKey of (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane?
The InChIKey is MWPUBHRXISHXTL-WSVYEEACSA-N. The full InChI is InChI=1S/C13H13F5O2S/c1-9-2-4-10(5-3-9)21(19)8-11(7-20-11)6-12(14,15)13(16,17)18/h2-5H,6-8H2,1H3/t11-,21-/m1/s1.
What are the key properties of (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane?
(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane has a molecular weight of 328.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane is sourced from PubChem (CID 134929025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).