methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate

C16H16F2O3S — CID 70590178

IUPACmethyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate
SMILESCOC(=O)C(C)c1cc(SC(F)F)c2cc(OC)ccc2c1
InChIInChI=1S/C16H16F2O3S/c1-9(15(19)21-3)11-6-10-4-5-12(20-2)8-13(10)14(7-11)22-16(17)18/h4-9,16H,1-3H3
InChIKeyVZXNOYBTQJPUGG-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.44
Rot. Bonds5

About methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate

methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate (PubChem CID 70590178) has the molecular formula C16H16F2O3S and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate
PubChem CID70590178
Molecular FormulaC16H16F2O3S
Molecular Weight326.36 g/mol
Exact Mass326.08
IUPAC Namemethyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate
SMILESCOC(=O)C(C)c1cc(SC(F)F)c2cc(OC)ccc2c1
InChIInChI=1S/C16H16F2O3S/c1-9(15(19)21-3)11-6-10-4-5-12(20-2)8-13(10)14(7-11)22-16(17)18/h4-9,16H,1-3H3
InChIKeyVZXNOYBTQJPUGG-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate?
The IUPAC name of methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate (CID 70590178) is methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate?
The canonical SMILES for methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate is COC(=O)C(C)c1cc(SC(F)F)c2cc(OC)ccc2c1.
What is the InChIKey of methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate?
The InChIKey is VZXNOYBTQJPUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O3S/c1-9(15(19)21-3)11-6-10-4-5-12(20-2)8-13(10)14(7-11)22-16(17)18/h4-9,16H,1-3H3.
What are the key properties of methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate?
methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate has a molecular weight of 326.36 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate is sourced from PubChem (CID 70590178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).