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

C15H14F8O3S — CID 137412816

IUPAC8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H14F8O3S/c1-2-3-4-8-5-10(27(19,20,21,22)23)6-9-7-11(14(24)25)13(15(16,17)18)26-12(8)9/h5-7,13H,2-4H2,1H3,(H,24,25)
InChIKeyJNKXQPYZUHDUDS-UHFFFAOYSA-N
MW426.33 g/mol
LogP6.48
Rot. Bonds5

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

8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 137412816) has the molecular formula C15H14F8O3S and a molecular weight of 426.33 g/mol. Its IUPAC name is 8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID137412816
Molecular FormulaC15H14F8O3S
Molecular Weight426.33 g/mol
Exact Mass426.05
IUPAC Name8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H14F8O3S/c1-2-3-4-8-5-10(27(19,20,21,22)23)6-9-7-11(14(24)25)13(15(16,17)18)26-12(8)9/h5-7,13H,2-4H2,1H3,(H,24,25)
InChIKeyJNKXQPYZUHDUDS-UHFFFAOYSA-N
XLogP6.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.33
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 137412816) is 8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is JNKXQPYZUHDUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F8O3S/c1-2-3-4-8-5-10(27(19,20,21,22)23)6-9-7-11(14(24)25)13(15(16,17)18)26-12(8)9/h5-7,13H,2-4H2,1H3,(H,24,25).
What are the key properties of 8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 426.33 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 137412816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).