propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate

C19H19ClO6S — CID 164852801

IUPACpropyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
SMILESCCCOC(=O)C=Cc1ccc(OS(=O)(=O)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C19H19ClO6S/c1-3-12-25-19(21)11-9-14-8-10-16(17(13-14)24-2)26-27(22,23)18-7-5-4-6-15(18)20/h4-11,13H,3,12H2,1-2H3
InChIKeyXPVXTWPTNGHTLQ-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.08
Rot. Bonds8

About propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate

propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 164852801) has the molecular formula C19H19ClO6S and a molecular weight of 410.88 g/mol. Its IUPAC name is propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
PubChem CID164852801
Molecular FormulaC19H19ClO6S
Molecular Weight410.88 g/mol
Exact Mass410.06
IUPAC Namepropyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
SMILESCCCOC(=O)C=Cc1ccc(OS(=O)(=O)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C19H19ClO6S/c1-3-12-25-19(21)11-9-14-8-10-16(17(13-14)24-2)26-27(22,23)18-7-5-4-6-15(18)20/h4-11,13H,3,12H2,1-2H3
InChIKeyXPVXTWPTNGHTLQ-UHFFFAOYSA-N
XLogP4.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.08
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

(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 41121049
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791013
2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589

Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate (CID 164852801) is propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate is CCCOC(=O)C=Cc1ccc(OS(=O)(=O)c2ccccc2Cl)c(OC)c1.
What is the InChIKey of propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is XPVXTWPTNGHTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO6S/c1-3-12-25-19(21)11-9-14-8-10-16(17(13-14)24-2)26-27(22,23)18-7-5-4-6-15(18)20/h4-11,13H,3,12H2,1-2H3.
What are the key properties of propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 410.88 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 164852801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).