[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate

C17H14F2O4S — CID 7680002

IUPAC[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H14F2O4S/c18-17(19)24(21,22)15-10-8-14(9-11-15)16(20)23-12-4-7-13-5-2-1-3-6-13/h1-11,17H,12H2/b7-4+
InChIKeyXDNOOCRBXNTQEU-QPJJXVBHSA-N
MW352.36 g/mol
LogP3.55
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate

[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7680002) has the molecular formula C17H14F2O4S and a molecular weight of 352.36 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID7680002
Molecular FormulaC17H14F2O4S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H14F2O4S/c18-17(19)24(21,22)15-10-8-14(9-11-15)16(20)23-12-4-7-13-5-2-1-3-6-13/h1-11,17H,12H2/b7-4+
InChIKeyXDNOOCRBXNTQEU-QPJJXVBHSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664651
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509084
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 9457782
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
[(Z)-3-phenylprop-2-enyl] 6-oxo-1H-pyridine-3-carboxylate
CID 94144590
3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate
CID 78535520
3-phenylprop-2-enyl 3-bromobenzoate
CID 4616313
[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2665366
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate (CID 7680002) is [(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate is O=C(OC/C=C/c1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is XDNOOCRBXNTQEU-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H14F2O4S/c18-17(19)24(21,22)15-10-8-14(9-11-15)16(20)23-12-4-7-13-5-2-1-3-6-13/h1-11,17H,12H2/b7-4+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate?
[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 352.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7680002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).