(4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C20H24O6S2 — CID 1300413

IUPAC(4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(S(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C20H24O6S2/c1-15(2)28(24,25)19-10-6-17(7-11-19)14-26-20(21)12-13-27(22,23)18-8-4-16(3)5-9-18/h4-11,15H,12-14H2,1-3H3
InChIKeyJVICRSPJWUOZFJ-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.08
Rot. Bonds8

About (4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 1300413) has the molecular formula C20H24O6S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID1300413
Molecular FormulaC20H24O6S2
Molecular Weight424.54 g/mol
Exact Mass424.10
IUPAC Name(4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(S(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C20H24O6S2/c1-15(2)28(24,25)19-10-6-17(7-11-19)14-26-20(21)12-13-27(22,23)18-8-4-16(3)5-9-18/h4-11,15H,12-14H2,1-3H3
InChIKeyJVICRSPJWUOZFJ-UHFFFAOYSA-N
XLogP3.08
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 1300413) is (4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(S(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of (4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is JVICRSPJWUOZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6S2/c1-15(2)28(24,25)19-10-6-17(7-11-19)14-26-20(21)12-13-27(22,23)18-8-4-16(3)5-9-18/h4-11,15H,12-14H2,1-3H3.
What are the key properties of (4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 424.54 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylsulfonylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 1300413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).