(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C19H19ClO6S — CID 8942430

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C19H19ClO6S/c1-13-2-4-15(5-3-13)27(22,23)9-6-18(21)26-12-14-10-16(20)19-17(11-14)24-7-8-25-19/h2-5,10-11H,6-9,12H2,1H3
InChIKeyDGGATBKIDJRZAO-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.33
Rot. Bonds6

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 8942430) has the molecular formula C19H19ClO6S and a molecular weight of 410.88 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID8942430
Molecular FormulaC19H19ClO6S
Molecular Weight410.88 g/mol
Exact Mass410.06
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C19H19ClO6S/c1-13-2-4-15(5-3-13)27(22,23)9-6-18(21)26-12-14-10-16(20)19-17(11-14)24-7-8-25-19/h2-5,10-11H,6-9,12H2,1H3
InChIKeyDGGATBKIDJRZAO-UHFFFAOYSA-N
XLogP3.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55443512
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 27713540
5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 51202671
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 8942430) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is DGGATBKIDJRZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO6S/c1-13-2-4-15(5-3-13)27(22,23)9-6-18(21)26-12-14-10-16(20)19-17(11-14)24-7-8-25-19/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 410.88 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 8942430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).