6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C17H12ClF3O3S — CID 22638923

IUPAC6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Sc3ccccc3)cc2OC1C(F)(F)F
InChIInChI=1S/C17H12ClF3O3S/c18-12-7-9-6-11(16(22)23)15(17(19,20)21)24-13(9)8-14(12)25-10-4-2-1-3-5-10/h1-5,7-8,11,15H,6H2,(H,22,23)
InChIKeyBIPJFOCUKVKETC-UHFFFAOYSA-N
MW388.79 g/mol
LogP5.06
Rot. Bonds3

About 6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638923) has the molecular formula C17H12ClF3O3S and a molecular weight of 388.79 g/mol. Its IUPAC name is 6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638923
Molecular FormulaC17H12ClF3O3S
Molecular Weight388.79 g/mol
Exact Mass388.01
IUPAC Name6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Sc3ccccc3)cc2OC1C(F)(F)F
InChIInChI=1S/C17H12ClF3O3S/c18-12-7-9-6-11(16(22)23)15(17(19,20)21)24-13(9)8-14(12)25-10-4-2-1-3-5-10/h1-5,7-8,11,15H,6H2,(H,22,23)
InChIKeyBIPJFOCUKVKETC-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.79
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638923) is 6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(Sc3ccccc3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is BIPJFOCUKVKETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O3S/c18-12-7-9-6-11(16(22)23)15(17(19,20)21)24-13(9)8-14(12)25-10-4-2-1-3-5-10/h1-5,7-8,11,15H,6H2,(H,22,23).
What are the key properties of 6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 388.79 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).