1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one

C10H9F3O2S — CID 10988687

IUPAC1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
SMILESCc1ccc([S@](=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2S/c1-7-2-4-8(5-3-7)16(15)6-9(14)10(11,12)13/h2-5H,6H2,1H3/t16-/m1/s1
InChIKeyJKLIFQWMWWWYLO-MRXNPFEDSA-N
MW250.24 g/mol
LogP2.23
Rot. Bonds3

About 1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one

1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one (PubChem CID 10988687) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
PubChem CID10988687
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
SMILESCc1ccc([S@](=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2S/c1-7-2-4-8(5-3-7)16(15)6-9(14)10(11,12)13/h2-5H,6H2,1H3/t16-/m1/s1
InChIKeyJKLIFQWMWWWYLO-MRXNPFEDSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
(p-Tolylsulphonyl)acetone
CID 79327
S-(4-Methylphenyl) ethanethioate
CID 82629
2-Methyl-2-propenyl p-tolyl sulphone
CID 140043
4-[(Trifluoroacetyl)thio]toluene
CID 2782430
3-(4-Tert-butylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 185197
3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 1485939
(s)-2-(p-Tolylsulfinyl)-1,4-benzoquinone
CID 10944718
1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950
1,1,1-Trifluoro-3-(3-methylphenyl)sulfanylpropan-2-one
CID 66465190

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one (CID 10988687) is 1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one is Cc1ccc([S@](=O)CC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one?
The InChIKey is JKLIFQWMWWWYLO-MRXNPFEDSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-7-2-4-8(5-3-7)16(15)6-9(14)10(11,12)13/h2-5H,6H2,1H3/t16-/m1/s1.
What are the key properties of 1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one?
1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one has a molecular weight of 250.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one is sourced from PubChem (CID 10988687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).