2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate

C11H9F3O4S — CID 166445244

IUPAC2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate
SMILESO=C(/C=C\S(=O)(=O)c1ccccc1)OCC(F)(F)F
InChIInChI=1S/C11H9F3O4S/c12-11(13,14)8-18-10(15)6-7-19(16,17)9-4-2-1-3-5-9/h1-7H,8H2/b7-6-
InChIKeySNQGOYGUKWLXNH-SREVYHEPSA-N
MW294.25 g/mol
LogP2.08
Rot. Bonds4

About 2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate

2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate (PubChem CID 166445244) has the molecular formula C11H9F3O4S and a molecular weight of 294.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate
PubChem CID166445244
Molecular FormulaC11H9F3O4S
Molecular Weight294.25 g/mol
Exact Mass294.02
IUPAC Name2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate
SMILESO=C(/C=C\S(=O)(=O)c1ccccc1)OCC(F)(F)F
InChIInChI=1S/C11H9F3O4S/c12-11(13,14)8-18-10(15)6-7-19(16,17)9-4-2-1-3-5-9/h1-7H,8H2/b7-6-
InChIKeySNQGOYGUKWLXNH-SREVYHEPSA-N
XLogP2.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Sulfone, 2-acetoxypropyl phenyl
CID 538760
(2E)-3-(benzenesulfonyl)prop-2-enoic acid
CID 6989248
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate (CID 166445244) is 2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate is O=C(/C=C\S(=O)(=O)c1ccccc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate?
The InChIKey is SNQGOYGUKWLXNH-SREVYHEPSA-N. The full InChI is InChI=1S/C11H9F3O4S/c12-11(13,14)8-18-10(15)6-7-19(16,17)9-4-2-1-3-5-9/h1-7H,8H2/b7-6-.
What are the key properties of 2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate?
2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate has a molecular weight of 294.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate is sourced from PubChem (CID 166445244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).