3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C18H16Br2F3NO5S — CID 69014327

IUPAC3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCS(=O)(=O)Nc1cc(COc2c(Br)cc(CCC(=O)O)cc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16Br2F3NO5S/c1-30(27,28)24-13-5-11(4-12(8-13)18(21,22)23)9-29-17-14(19)6-10(7-15(17)20)2-3-16(25)26/h4-8,24H,2-3,9H2,1H3,(H,25,26)
InChIKeyKLFSVOVXHVQKBJ-UHFFFAOYSA-N
MW575.20 g/mol
LogP5.20
Rot. Bonds8

About 3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 69014327) has the molecular formula C18H16Br2F3NO5S and a molecular weight of 575.20 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID69014327
Molecular FormulaC18H16Br2F3NO5S
Molecular Weight575.20 g/mol
Exact Mass572.91
IUPAC Name3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCS(=O)(=O)Nc1cc(COc2c(Br)cc(CCC(=O)O)cc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16Br2F3NO5S/c1-30(27,28)24-13-5-11(4-12(8-13)18(21,22)23)9-29-17-14(19)6-10(7-15(17)20)2-3-16(25)26/h4-8,24H,2-3,9H2,1H3,(H,25,26)
InChIKeyKLFSVOVXHVQKBJ-UHFFFAOYSA-N
XLogP5.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.20
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 69014327) is 3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is CS(=O)(=O)Nc1cc(COc2c(Br)cc(CCC(=O)O)cc2Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is KLFSVOVXHVQKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2F3NO5S/c1-30(27,28)24-13-5-11(4-12(8-13)18(21,22)23)9-29-17-14(19)6-10(7-15(17)20)2-3-16(25)26/h4-8,24H,2-3,9H2,1H3,(H,25,26).
What are the key properties of 3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 575.20 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69014327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).