[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C19H15F5O6S — CID 118056185

IUPAC[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(S(F)(F)(F)(F)F)cc2)cc1OC(C)=O
InChIInChI=1S/C19H15F5O6S/c1-12(25)28-17-9-3-14(11-18(17)29-13(2)26)4-10-19(27)30-15-5-7-16(8-6-15)31(20,21,22,23)24/h3-11H,1-2H3/b10-4+
InChIKeyDVOBCIHOTYRKKF-ONNFQVAWSA-N
MW466.38 g/mol
LogP5.81
Rot. Bonds6

About [4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 118056185) has the molecular formula C19H15F5O6S and a molecular weight of 466.38 g/mol. Its IUPAC name is [4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID118056185
Molecular FormulaC19H15F5O6S
Molecular Weight466.38 g/mol
Exact Mass466.05
IUPAC Name[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(S(F)(F)(F)(F)F)cc2)cc1OC(C)=O
InChIInChI=1S/C19H15F5O6S/c1-12(25)28-17-9-3-14(11-18(17)29-13(2)26)4-10-19(27)30-15-5-7-16(8-6-15)31(20,21,22,23)24/h3-11H,1-2H3/b10-4+
InChIKeyDVOBCIHOTYRKKF-ONNFQVAWSA-N
XLogP5.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 175969172
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 142723711
[2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate
CID 118056202
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 175109275
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740

Frequently Asked Questions

What is the IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 118056185) is [4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(S(F)(F)(F)(F)F)cc2)cc1OC(C)=O.
What is the InChIKey of [4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is DVOBCIHOTYRKKF-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H15F5O6S/c1-12(25)28-17-9-3-14(11-18(17)29-13(2)26)4-10-19(27)30-15-5-7-16(8-6-15)31(20,21,22,23)24/h3-11H,1-2H3/b10-4+.
What are the key properties of [4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 466.38 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 118056185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).