4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one

C11H11F3O2S — CID 134896101

IUPAC4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c1-8-2-4-10(5-3-8)17(16)7-9(15)6-11(12,13)14/h2-5H,6-7H2,1H3/t17-/m1/s1
InChIKeyCTISYZUALPBDNH-QGZVFWFLSA-N
MW264.27 g/mol
LogP2.62
Rot. Bonds4

About 4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one

4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (PubChem CID 134896101) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
PubChem CID134896101
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c1-8-2-4-10(5-3-8)17(16)7-9(15)6-11(12,13)14/h2-5H,6-7H2,1H3/t17-/m1/s1
InChIKeyCTISYZUALPBDNH-QGZVFWFLSA-N
XLogP2.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (CID 134896101) is 4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is Cc1ccc([S@](=O)CC(=O)CC(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The InChIKey is CTISYZUALPBDNH-QGZVFWFLSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-8-2-4-10(5-3-8)17(16)7-9(15)6-11(12,13)14/h2-5H,6-7H2,1H3/t17-/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one has a molecular weight of 264.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is sourced from PubChem (CID 134896101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).