[(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate

C23H18F2O5S — CID 132564560

IUPAC[(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C\c2ccccc2)C(F)(F)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H18F2O5S/c1-16-7-10-19(11-8-16)31(26,27)30-22(13-17-5-3-2-4-6-17)23(24,25)18-9-12-20-21(14-18)29-15-28-20/h2-14H,15H2,1H3/b22-13-
InChIKeyLDJFHIZZEANMCH-XKZIYDEJSA-N
MW444.46 g/mol
LogP5.26
Rot. Bonds6

About [(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate

[(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 132564560) has the molecular formula C23H18F2O5S and a molecular weight of 444.46 g/mol. Its IUPAC name is [(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
PubChem CID132564560
Molecular FormulaC23H18F2O5S
Molecular Weight444.46 g/mol
Exact Mass444.08
IUPAC Name[(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C\c2ccccc2)C(F)(F)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H18F2O5S/c1-16-7-10-19(11-8-16)31(26,27)30-22(13-17-5-3-2-4-6-17)23(24,25)18-9-12-20-21(14-18)29-15-28-20/h2-14H,15H2,1H3/b22-13-
InChIKeyLDJFHIZZEANMCH-XKZIYDEJSA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate
CID 134921130
1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene
CID 100923020
(NZ)-N-(1,3-benzodioxol-5-ylmethylidene)-4-methylbenzenesulfonamide
CID 134998059
N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 15471008
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436964
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
[1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569530
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid
CID 135571166
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate (CID 132564560) is [(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C(=C\c2ccccc2)C(F)(F)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is LDJFHIZZEANMCH-XKZIYDEJSA-N. The full InChI is InChI=1S/C23H18F2O5S/c1-16-7-10-19(11-8-16)31(26,27)30-22(13-17-5-3-2-4-6-17)23(24,25)18-9-12-20-21(14-18)29-15-28-20/h2-14H,15H2,1H3/b22-13-.
What are the key properties of [(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate?
[(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 444.46 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 132564560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).