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

C11H6F8O3S — CID 118222278

IUPAC(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C11H6F8O3S/c12-11(13,14)9-7(10(20)21)4-5-3-6(1-2-8(5)22-9)23(15,16,17,18)19/h1-4,9H,(H,20,21)/t9-/m0/s1
InChIKeyQVPDRFYJQHCIEB-VIFPVBQESA-N
MW370.22 g/mol
LogP5.14
Rot. Bonds2

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

(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 118222278) has the molecular formula C11H6F8O3S and a molecular weight of 370.22 g/mol. Its IUPAC name is (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID118222278
Molecular FormulaC11H6F8O3S
Molecular Weight370.22 g/mol
Exact Mass369.99
IUPAC Name(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C11H6F8O3S/c12-11(13,14)9-7(10(20)21)4-5-3-6(1-2-8(5)22-9)23(15,16,17,18)19/h1-4,9H,(H,20,21)/t9-/m0/s1
InChIKeyQVPDRFYJQHCIEB-VIFPVBQESA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.22
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 118222278) is (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F.
What is the InChIKey of (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is QVPDRFYJQHCIEB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H6F8O3S/c12-11(13,14)9-7(10(20)21)4-5-3-6(1-2-8(5)22-9)23(15,16,17,18)19/h1-4,9H,(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 370.22 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 118222278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).