6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H12ClF3O4S — CID 15458908

IUPAC6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(Sc2cc3c(cc2Cl)C=C(C(=O)O)C(C(F)(F)F)O3)cc1
InChIInChI=1S/C18H12ClF3O4S/c1-25-10-2-4-11(5-3-10)27-15-8-14-9(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h2-8,16H,1H3,(H,23,24)
InChIKeyTYANREDAHIOPPC-UHFFFAOYSA-N
MW416.80 g/mol
LogP5.29
Rot. Bonds4

About 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 15458908) has the molecular formula C18H12ClF3O4S and a molecular weight of 416.80 g/mol. Its IUPAC name is 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID15458908
Molecular FormulaC18H12ClF3O4S
Molecular Weight416.80 g/mol
Exact Mass416.01
IUPAC Name6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(Sc2cc3c(cc2Cl)C=C(C(=O)O)C(C(F)(F)F)O3)cc1
InChIInChI=1S/C18H12ClF3O4S/c1-25-10-2-4-11(5-3-10)27-15-8-14-9(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h2-8,16H,1H3,(H,23,24)
InChIKeyTYANREDAHIOPPC-UHFFFAOYSA-N
XLogP5.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.80
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-5-(phenylthio)-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
CID 53321885
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-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one
CID 135033771
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-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11475562
6-Chloro-7-[(4-chlorophenyl)thio]-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
CID 15458907
(2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 18337469

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 15458908) is 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is COc1ccc(Sc2cc3c(cc2Cl)C=C(C(=O)O)C(C(F)(F)F)O3)cc1.
What is the InChIKey of 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is TYANREDAHIOPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O4S/c1-25-10-2-4-11(5-3-10)27-15-8-14-9(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h2-8,16H,1H3,(H,23,24).
What are the key properties of 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 416.80 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 15458908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).