8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H12F8O3S — CID 137412863

IUPAC8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Cc3ccccc3)c2OC1C(F)(F)F
InChIInChI=1S/C18H12F8O3S/c19-18(20,21)16-14(17(27)28)9-12-8-13(30(22,23,24,25)26)7-11(15(12)29-16)6-10-4-2-1-3-5-10/h1-5,7-9,16H,6H2,(H,27,28)
InChIKeyYLPACHDKURHZGI-UHFFFAOYSA-N
MW460.34 g/mol
LogP6.73
Rot. Bonds4

About 8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 137412863) has the molecular formula C18H12F8O3S and a molecular weight of 460.34 g/mol. Its IUPAC name is 8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID137412863
Molecular FormulaC18H12F8O3S
Molecular Weight460.34 g/mol
Exact Mass460.04
IUPAC Name8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Cc3ccccc3)c2OC1C(F)(F)F
InChIInChI=1S/C18H12F8O3S/c19-18(20,21)16-14(17(27)28)9-12-8-13(30(22,23,24,25)26)7-11(15(12)29-16)6-10-4-2-1-3-5-10/h1-5,7-9,16H,6H2,(H,27,28)
InChIKeyYLPACHDKURHZGI-UHFFFAOYSA-N
XLogP6.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 137412863) is 8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Cc3ccccc3)c2OC1C(F)(F)F.
What is the InChIKey of 8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is YLPACHDKURHZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F8O3S/c19-18(20,21)16-14(17(27)28)9-12-8-13(30(22,23,24,25)26)7-11(15(12)29-16)6-10-4-2-1-3-5-10/h1-5,7-9,16H,6H2,(H,27,28).
What are the key properties of 8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 460.34 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 137412863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).