6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H10ClF3O3S — CID 53321885

IUPAC6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2c(ccc(Cl)c2Sc2ccccc2)OC1C(F)(F)F
InChIInChI=1S/C17H10ClF3O3S/c18-12-6-7-13-10(14(12)25-9-4-2-1-3-5-9)8-11(16(22)23)15(24-13)17(19,20)21/h1-8,15H,(H,22,23)
InChIKeyVQCXRIZAWVJTQC-UHFFFAOYSA-N
MW386.78 g/mol
LogP5.28
Rot. Bonds3

About 6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 53321885) has the molecular formula C17H10ClF3O3S and a molecular weight of 386.78 g/mol. Its IUPAC name is 6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID53321885
Molecular FormulaC17H10ClF3O3S
Molecular Weight386.78 g/mol
Exact Mass386.00
IUPAC Name6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2c(ccc(Cl)c2Sc2ccccc2)OC1C(F)(F)F
InChIInChI=1S/C17H10ClF3O3S/c18-12-6-7-13-10(14(12)25-9-4-2-1-3-5-9)8-11(16(22)23)15(24-13)17(19,20)21/h1-8,15H,(H,22,23)
InChIKeyVQCXRIZAWVJTQC-UHFFFAOYSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.78
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9795652
6-chloro-8-(4-(ethylthio)phenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11464135
(S)-6-chloro-7-(isobutylthio)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53317589
(R)-6-chloro-7-(isobutylthio)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53319288
6-chloro-7-(isobutylthio)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53324575
6-chloro-8-(4-(methylsulfonyl)phenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883607
6-chloro-4-phenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10155121
(s)-6-Chloro-2-trifluoromethyl-2H-1-benzopyran-3-carboxylic acid
CID 10333811
7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11176052
6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11221451
6-Chloro-7-[(4-chlorophenyl)thio]-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
CID 15458907
6-Chloro-7-[(4-methoxyphenyl)thio]-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
CID 15458908

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 53321885) is 6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2c(ccc(Cl)c2Sc2ccccc2)OC1C(F)(F)F.
What is the InChIKey of 6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is VQCXRIZAWVJTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3O3S/c18-12-6-7-13-10(14(12)25-9-4-2-1-3-5-9)8-11(16(22)23)15(24-13)17(19,20)21/h1-8,15H,(H,22,23).
What are the key properties of 6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 386.78 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-phenylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 53321885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).