2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid

C24H13BrF2O3S — CID 18687770

IUPAC2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid
SMILESO=C(O)COc1c(F)ccc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)c1F
InChIInChI=1S/C24H13BrF2O3S/c25-21-13-6-2-1-5-12(13)19(20-14-7-3-4-8-17(14)31-24(20)21)15-9-10-16(26)23(22(15)27)30-11-18(28)29/h1-10H,11H2,(H,28,29)
InChIKeyPKAMITGUYSUYOV-UHFFFAOYSA-N
MW499.33 g/mol
LogP7.38
Rot. Bonds4

About 2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid

2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid (PubChem CID 18687770) has the molecular formula C24H13BrF2O3S and a molecular weight of 499.33 g/mol. Its IUPAC name is 2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid
PubChem CID18687770
Molecular FormulaC24H13BrF2O3S
Molecular Weight499.33 g/mol
Exact Mass497.97
IUPAC Name2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid
SMILESO=C(O)COc1c(F)ccc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)c1F
InChIInChI=1S/C24H13BrF2O3S/c25-21-13-6-2-1-5-12(13)19(20-14-7-3-4-8-17(14)31-24(20)21)15-9-10-16(26)23(22(15)27)30-11-18(28)29/h1-10H,11H2,(H,28,29)
InChIKeyPKAMITGUYSUYOV-UHFFFAOYSA-N
XLogP7.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid?
The IUPAC name of 2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid (CID 18687770) is 2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid.
What is the SMILES notation for 2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid?
The canonical SMILES for 2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid is O=C(O)COc1c(F)ccc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)c1F.
What is the InChIKey of 2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid?
The InChIKey is PKAMITGUYSUYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrF2O3S/c25-21-13-6-2-1-5-12(13)19(20-14-7-3-4-8-17(14)31-24(20)21)15-9-10-16(26)23(22(15)27)30-11-18(28)29/h1-10H,11H2,(H,28,29).
What are the key properties of 2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid?
2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid has a molecular weight of 499.33 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid is sourced from PubChem (CID 18687770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).