methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate

C18H20O8S2 — CID 1378975

IUPACmethyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1cccc2c(S(=O)(=O)CCC(=O)OC)cccc12
InChIInChI=1S/C18H20O8S2/c1-25-17(19)9-11-27(21,22)15-7-3-6-14-13(15)5-4-8-16(14)28(23,24)12-10-18(20)26-2/h3-8H,9-12H2,1-2H3
InChIKeyOZXFTSNPYNIBCW-UHFFFAOYSA-N
MW428.48 g/mol
LogP1.51
Rot. Bonds8

About methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate

methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate (PubChem CID 1378975) has the molecular formula C18H20O8S2 and a molecular weight of 428.48 g/mol. Its IUPAC name is methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate
PubChem CID1378975
Molecular FormulaC18H20O8S2
Molecular Weight428.48 g/mol
Exact Mass428.06
IUPAC Namemethyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1cccc2c(S(=O)(=O)CCC(=O)OC)cccc12
InChIInChI=1S/C18H20O8S2/c1-25-17(19)9-11-27(21,22)15-7-3-6-14-13(15)5-4-8-16(14)28(23,24)12-10-18(20)26-2/h3-8H,9-12H2,1-2H3
InChIKeyOZXFTSNPYNIBCW-UHFFFAOYSA-N
XLogP1.51
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate?
The IUPAC name of methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate (CID 1378975) is methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1cccc2c(S(=O)(=O)CCC(=O)OC)cccc12.
What is the InChIKey of methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate?
The InChIKey is OZXFTSNPYNIBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O8S2/c1-25-17(19)9-11-27(21,22)15-7-3-6-14-13(15)5-4-8-16(14)28(23,24)12-10-18(20)26-2/h3-8H,9-12H2,1-2H3.
What are the key properties of methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate?
methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate has a molecular weight of 428.48 g/mol, XLogP of 1.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-methoxy-3-oxopropyl)sulfonylnaphthalen-1-yl]sulfonylpropanoate is sourced from PubChem (CID 1378975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).