2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate

C27H15F7O5S-2 — CID 149158811

IUPAC2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate
SMILESO=C([O-])c1cccc(C(F)(F)F)c1CC1(Cc2c(C(=O)[O-])cccc2C(F)(F)F)CSc2ccc(F)cc2C1=O
InChIInChI=1S/C27H17F7O5S/c28-13-7-8-21-16(9-13)22(35)25(12-40-21,10-17-14(23(36)37)3-1-5-19(17)26(29,30)31)11-18-15(24(38)39)4-2-6-20(18)27(32,33)34/h1-9H,10-12H2,(H,36,37)(H,38,39)/p-2
InChIKeyORNQOTMKFBNXEJ-UHFFFAOYSA-L
MW584.47 g/mol
LogP4.35
Rot. Bonds6

About 2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate

2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 149158811) has the molecular formula C27H15F7O5S-2 and a molecular weight of 584.47 g/mol. Its IUPAC name is 2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate
PubChem CID149158811
Molecular FormulaC27H15F7O5S-2
Molecular Weight584.47 g/mol
Exact Mass584.05
IUPAC Name2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate
SMILESO=C([O-])c1cccc(C(F)(F)F)c1CC1(Cc2c(C(=O)[O-])cccc2C(F)(F)F)CSc2ccc(F)cc2C1=O
InChIInChI=1S/C27H17F7O5S/c28-13-7-8-21-16(9-13)22(35)25(12-40-21,10-17-14(23(36)37)3-1-5-19(17)26(29,30)31)11-18-15(24(38)39)4-2-6-20(18)27(32,33)34/h1-9H,10-12H2,(H,36,37)(H,38,39)/p-2
InChIKeyORNQOTMKFBNXEJ-UHFFFAOYSA-L
XLogP4.35
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of 2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate (CID 149158811) is 2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate is O=C([O-])c1cccc(C(F)(F)F)c1CC1(Cc2c(C(=O)[O-])cccc2C(F)(F)F)CSc2ccc(F)cc2C1=O.
What is the InChIKey of 2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is ORNQOTMKFBNXEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H17F7O5S/c28-13-7-8-21-16(9-13)22(35)25(12-40-21,10-17-14(23(36)37)3-1-5-19(17)26(29,30)31)11-18-15(24(38)39)4-2-6-20(18)27(32,33)34/h1-9H,10-12H2,(H,36,37)(H,38,39)/p-2.
What are the key properties of 2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate?
2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 584.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-6-fluoro-4-oxo-2H-thiochromen-3-yl]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 149158811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).