(2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate

C11H4F6O4S — CID 91736862

IUPAC(2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc(SC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H4F6O4S/c12-10(13,14)8(19)21-7(18)5-1-3-6(4-2-5)22-9(20)11(15,16)17/h1-4H
InChIKeyRTNFQGVFRFJNLE-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.11
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate

(2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate (PubChem CID 91736862) has the molecular formula C11H4F6O4S and a molecular weight of 346.20 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate
PubChem CID91736862
Molecular FormulaC11H4F6O4S
Molecular Weight346.20 g/mol
Exact Mass345.97
IUPAC Name(2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc(SC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H4F6O4S/c12-10(13,14)8(19)21-7(18)5-1-3-6(4-2-5)22-9(20)11(15,16)17/h1-4H
InChIKeyRTNFQGVFRFJNLE-UHFFFAOYSA-N
XLogP3.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-sulfanylbenzoate
CID 237573
Benzoic acid, 2-(methylthio)-, methyl ester
CID 279586
3-(Trifluoromethylthio)benzoic acid
CID 688330
4-(Trifluoromethylthio)benzoic acid
CID 2777858
Methyl 4-(methylthio)benzoate
CID 123201
4-Trifluoromethanesulfonylbenzoic acid
CID 977028
4-Difluoromethanesulfonylbenzoic acid
CID 3272870
Pentafluoroprop-1-en-2-yl benzoate
CID 2782398
Methyl 2-[(2-methoxy-2-oxoethyl)thio]benzoate
CID 223910
1,1,1,2,3,3,3-Heptafluoropropan-2-yl benzoate
CID 21731544
Ethyl 4-sulfanylbenzoate
CID 10845149
Benzoic acid, 2-[3,5-di(trifluoromethyl)benzoylthio]-, methyl ester
CID 617818

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate (CID 91736862) is (2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate is O=C(OC(=O)C(F)(F)F)c1ccc(SC(=O)C(F)(F)F)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate?
The InChIKey is RTNFQGVFRFJNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6O4S/c12-10(13,14)8(19)21-7(18)5-1-3-6(4-2-5)22-9(20)11(15,16)17/h1-4H.
What are the key properties of (2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate?
(2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate has a molecular weight of 346.20 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-(2,2,2-trifluoroacetyl)sulfanylbenzoate is sourced from PubChem (CID 91736862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).