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

C14H12F8O3S — CID 137412826

IUPAC6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C14H12F8O3S/c1-2-3-7-4-9(26(18,19,20,21)22)5-8-6-10(13(23)24)12(14(15,16)17)25-11(7)8/h4-6,12H,2-3H2,1H3,(H,23,24)
InChIKeyDHZKWLKOBNXRLI-UHFFFAOYSA-N
MW412.30 g/mol
LogP6.09
Rot. Bonds4

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

6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 137412826) has the molecular formula C14H12F8O3S and a molecular weight of 412.30 g/mol. Its IUPAC name is 6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID137412826
Molecular FormulaC14H12F8O3S
Molecular Weight412.30 g/mol
Exact Mass412.04
IUPAC Name6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C14H12F8O3S/c1-2-3-7-4-9(26(18,19,20,21)22)5-8-6-10(13(23)24)12(14(15,16)17)25-11(7)8/h4-6,12H,2-3H2,1H3,(H,23,24)
InChIKeyDHZKWLKOBNXRLI-UHFFFAOYSA-N
XLogP6.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.30
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 118222220
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154343038
sodium;6,8-diethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500739
8-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid pentafluoride
CID 159983159
(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158478916
8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154467531
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917
8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 157276410
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934890
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;pyridine
CID 87870468
[3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118239234

Frequently Asked Questions

What is the IUPAC name of 6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 137412826) is 6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is DHZKWLKOBNXRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F8O3S/c1-2-3-7-4-9(26(18,19,20,21)22)5-8-6-10(13(23)24)12(14(15,16)17)25-11(7)8/h4-6,12H,2-3H2,1H3,(H,23,24).
What are the key properties of 6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 412.30 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 137412826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).