2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid

C18H15BrF3NO5S — CID 25026862

IUPAC2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Br)cc1C(F)(F)F)C2
InChIInChI=1S/C18H15BrF3NO5S/c19-12-2-4-16(15(8-12)18(20,21)22)29(26,27)23-13-5-10-1-3-14(7-11(10)6-13)28-9-17(24)25/h1-4,7-8,13,23H,5-6,9H2,(H,24,25)
InChIKeyAEESMRJEQNRDLD-UHFFFAOYSA-N
MW494.29 g/mol
LogP3.38
Rot. Bonds6

About 2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid

2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid (PubChem CID 25026862) has the molecular formula C18H15BrF3NO5S and a molecular weight of 494.29 g/mol. Its IUPAC name is 2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
PubChem CID25026862
Molecular FormulaC18H15BrF3NO5S
Molecular Weight494.29 g/mol
Exact Mass492.98
IUPAC Name2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Br)cc1C(F)(F)F)C2
InChIInChI=1S/C18H15BrF3NO5S/c19-12-2-4-16(15(8-12)18(20,21)22)29(26,27)23-13-5-10-1-3-14(7-11(10)6-13)28-9-17(24)25/h1-4,7-8,13,23H,5-6,9H2,(H,24,25)
InChIKeyAEESMRJEQNRDLD-UHFFFAOYSA-N
XLogP3.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid (CID 25026862) is 2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid is O=C(O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Br)cc1C(F)(F)F)C2.
What is the InChIKey of 2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
The InChIKey is AEESMRJEQNRDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO5S/c19-12-2-4-16(15(8-12)18(20,21)22)29(26,27)23-13-5-10-1-3-14(7-11(10)6-13)28-9-17(24)25/h1-4,7-8,13,23H,5-6,9H2,(H,24,25).
What are the key properties of 2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid has a molecular weight of 494.29 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid is sourced from PubChem (CID 25026862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).