2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid

C25H15Br3O3S — CID 18687798

IUPAC2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
SMILESCC(Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br)C(=O)O
InChIInChI=1S/C25H15Br3O3S/c1-12(25(29)30)31-23-17(26)10-13(11-18(23)27)20-14-6-2-3-7-15(14)22(28)24-21(20)16-8-4-5-9-19(16)32-24/h2-12H,1H3,(H,29,30)
InChIKeyLWZGWGPBQQGFLO-UHFFFAOYSA-N
MW635.17 g/mol
LogP9.01
Rot. Bonds4

About 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid

2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid (PubChem CID 18687798) has the molecular formula C25H15Br3O3S and a molecular weight of 635.17 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
PubChem CID18687798
Molecular FormulaC25H15Br3O3S
Molecular Weight635.17 g/mol
Exact Mass631.83
IUPAC Name2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
SMILESCC(Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br)C(=O)O
InChIInChI=1S/C25H15Br3O3S/c1-12(25(29)30)31-23-17(26)10-13(11-18(23)27)20-14-6-2-3-7-15(14)22(28)24-21(20)16-8-4-5-9-19(16)32-24/h2-12H,1H3,(H,29,30)
InChIKeyLWZGWGPBQQGFLO-UHFFFAOYSA-N
XLogP9.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.17
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid (CID 18687798) is 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid is CC(Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br)C(=O)O.
What is the InChIKey of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid?
The InChIKey is LWZGWGPBQQGFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Br3O3S/c1-12(25(29)30)31-23-17(26)10-13(11-18(23)27)20-14-6-2-3-7-15(14)22(28)24-21(20)16-8-4-5-9-19(16)32-24/h2-12H,1H3,(H,29,30).
What are the key properties of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid?
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid has a molecular weight of 635.17 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid is sourced from PubChem (CID 18687798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).