2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid

C19H15F4NO4S2 — CID 24988886

IUPAC2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C19H15F4NO4S2/c1-10-13(8-17(25)26)15-5-3-11(20)9-24(15)18(10)29-16-6-4-12(30(2,27)28)7-14(16)19(21,22)23/h3-7,9H,8H2,1-2H3,(H,25,26)
InChIKeyLWCBXKUBEWWJAM-UHFFFAOYSA-N
MW461.46 g/mol
LogP4.59
Rot. Bonds5

About 2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid

2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid (PubChem CID 24988886) has the molecular formula C19H15F4NO4S2 and a molecular weight of 461.46 g/mol. Its IUPAC name is 2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid
PubChem CID24988886
Molecular FormulaC19H15F4NO4S2
Molecular Weight461.46 g/mol
Exact Mass461.04
IUPAC Name2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C19H15F4NO4S2/c1-10-13(8-17(25)26)15-5-3-11(20)9-24(15)18(10)29-16-6-4-12(30(2,27)28)7-14(16)19(21,22)23/h3-7,9H,8H2,1-2H3,(H,25,26)
InChIKeyLWCBXKUBEWWJAM-UHFFFAOYSA-N
XLogP4.59
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid (CID 24988886) is 2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid?
The InChIKey is LWCBXKUBEWWJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO4S2/c1-10-13(8-17(25)26)15-5-3-11(20)9-24(15)18(10)29-16-6-4-12(30(2,27)28)7-14(16)19(21,22)23/h3-7,9H,8H2,1-2H3,(H,25,26).
What are the key properties of 2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid?
2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid has a molecular weight of 461.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid is sourced from PubChem (CID 24988886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).