[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate

C22H15ClO6S — CID 92948753

IUPAC[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15ClO6S/c23-17-5-9-19(10-6-17)30(25,26)29-18-7-3-16(4-8-18)20(24)11-1-15-2-12-21-22(13-15)28-14-27-21/h1-13H,14H2/b11-1-
InChIKeyODCOJXPXDGFICK-TYULJFPZSA-N
MW442.88 g/mol
LogP4.73
Rot. Bonds6

About [4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate

[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 92948753) has the molecular formula C22H15ClO6S and a molecular weight of 442.88 g/mol. Its IUPAC name is [4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID92948753
Molecular FormulaC22H15ClO6S
Molecular Weight442.88 g/mol
Exact Mass442.03
IUPAC Name[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15ClO6S/c23-17-5-9-19(10-6-17)30(25,26)29-18-7-3-16(4-8-18)20(24)11-1-15-2-12-21-22(13-15)28-14-27-21/h1-13H,14H2/b11-1-
InChIKeyODCOJXPXDGFICK-TYULJFPZSA-N
XLogP4.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
CID 169494312
[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 6262781
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129
(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 6212271
3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 4785911
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate (CID 92948753) is [4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate is O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is ODCOJXPXDGFICK-TYULJFPZSA-N. The full InChI is InChI=1S/C22H15ClO6S/c23-17-5-9-19(10-6-17)30(25,26)29-18-7-3-16(4-8-18)20(24)11-1-15-2-12-21-22(13-15)28-14-27-21/h1-13H,14H2/b11-1-.
What are the key properties of [4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate?
[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 442.88 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 92948753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).