(2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid

C22H17ClF3NO7S — CID 146460209

IUPAC(2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid
SMILESO=C(O)[C@H](COc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NS(=O)(=O)C1CC1
InChIInChI=1S/C22H17ClF3NO7S/c23-15-3-1-2-13-17(28)9-19(34-20(13)15)14-7-4-11(22(24,25)26)8-18(14)33-10-16(21(29)30)27-35(31,32)12-5-6-12/h1-4,7-9,12,16,27H,5-6,10H2,(H,29,30)/t16-/m0/s1
InChIKeyGTISIINSWRVIRS-INIZCTEOSA-N
MW531.89 g/mol
LogP4.05
Rot. Bonds8

About (2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid

(2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid (PubChem CID 146460209) has the molecular formula C22H17ClF3NO7S and a molecular weight of 531.89 g/mol. Its IUPAC name is (2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid
PubChem CID146460209
Molecular FormulaC22H17ClF3NO7S
Molecular Weight531.89 g/mol
Exact Mass531.04
IUPAC Name(2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid
SMILESO=C(O)[C@H](COc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NS(=O)(=O)C1CC1
InChIInChI=1S/C22H17ClF3NO7S/c23-15-3-1-2-13-17(28)9-19(34-20(13)15)14-7-4-11(22(24,25)26)8-18(14)33-10-16(21(29)30)27-35(31,32)12-5-6-12/h1-4,7-9,12,16,27H,5-6,10H2,(H,29,30)/t16-/m0/s1
InChIKeyGTISIINSWRVIRS-INIZCTEOSA-N
XLogP4.05
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.89
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid (CID 146460209) is (2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid is O=C(O)[C@H](COc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid?
The InChIKey is GTISIINSWRVIRS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17ClF3NO7S/c23-15-3-1-2-13-17(28)9-19(34-20(13)15)14-7-4-11(22(24,25)26)8-18(14)33-10-16(21(29)30)27-35(31,32)12-5-6-12/h1-4,7-9,12,16,27H,5-6,10H2,(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid?
(2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid has a molecular weight of 531.89 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-(cyclopropylsulfonylamino)propanoic acid is sourced from PubChem (CID 146460209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).