methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate

C26H17BrF2O3S — CID 86755715

IUPACmethyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1c(F)ccc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)c1F
InChIInChI=1S/C26H17BrF2O3S/c1-13(26(30)31-2)32-24-18(28)12-11-17(23(24)29)20-14-7-3-4-8-15(14)22(27)25-21(20)16-9-5-6-10-19(16)33-25/h3-13H,1-2H3/t13-/m1/s1
InChIKeyZXYNJUULUXVUSG-CYBMUJFWSA-N
MW527.39 g/mol
LogP7.86
Rot. Bonds4

About methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate

methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate (PubChem CID 86755715) has the molecular formula C26H17BrF2O3S and a molecular weight of 527.39 g/mol. Its IUPAC name is methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate
PubChem CID86755715
Molecular FormulaC26H17BrF2O3S
Molecular Weight527.39 g/mol
Exact Mass526.00
IUPAC Namemethyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1c(F)ccc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)c1F
InChIInChI=1S/C26H17BrF2O3S/c1-13(26(30)31-2)32-24-18(28)12-11-17(23(24)29)20-14-7-3-4-8-15(14)22(27)25-21(20)16-9-5-6-10-19(16)33-25/h3-13H,1-2H3/t13-/m1/s1
InChIKeyZXYNJUULUXVUSG-CYBMUJFWSA-N
XLogP7.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate?
The IUPAC name of methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate (CID 86755715) is methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate is COC(=O)[C@@H](C)Oc1c(F)ccc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)c1F.
What is the InChIKey of methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate?
The InChIKey is ZXYNJUULUXVUSG-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H17BrF2O3S/c1-13(26(30)31-2)32-24-18(28)12-11-17(23(24)29)20-14-7-3-4-8-15(14)22(27)25-21(20)16-9-5-6-10-19(16)33-25/h3-13H,1-2H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate?
methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate has a molecular weight of 527.39 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]propanoate is sourced from PubChem (CID 86755715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).