(2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H12ClF3O3S — CID 18337470

IUPAC(2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCSc1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C18H12ClF3O3S/c1-26-12-4-2-9(3-5-12)13-8-11(19)6-10-7-14(17(23)24)16(18(20,21)22)25-15(10)13/h2-8,16H,1H3,(H,23,24)/t16-/m0/s1
InChIKeyWYMIDLFTQVNCOP-INIZCTEOSA-N
MW400.81 g/mol
LogP5.52
Rot. Bonds3

About (2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 18337470) has the molecular formula C18H12ClF3O3S and a molecular weight of 400.81 g/mol. Its IUPAC name is (2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID18337470
Molecular FormulaC18H12ClF3O3S
Molecular Weight400.81 g/mol
Exact Mass400.01
IUPAC Name(2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCSc1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C18H12ClF3O3S/c1-26-12-4-2-9(3-5-12)13-8-11(19)6-10-7-14(17(23)24)16(18(20,21)22)25-15(10)13/h2-8,16H,1H3,(H,23,24)/t16-/m0/s1
InChIKeyWYMIDLFTQVNCOP-INIZCTEOSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.81
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 18337470) is (2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CSc1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)O)=C3)cc1.
What is the InChIKey of (2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is WYMIDLFTQVNCOP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H12ClF3O3S/c1-26-12-4-2-9(3-5-12)13-8-11(19)6-10-7-14(17(23)24)16(18(20,21)22)25-15(10)13/h2-8,16H,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 400.81 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 18337470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).