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

C19H14ClF3O3S — CID 58934929

IUPAC(2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCSc1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C19H14ClF3O3S/c1-2-27-13-5-3-10(4-6-13)14-9-12(20)7-11-8-15(18(24)25)17(19(21,22)23)26-16(11)14/h3-9,17H,2H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyWPYQXCORZGBFKS-KRWDZBQOSA-N
MW414.83 g/mol
LogP5.91
Rot. Bonds4

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

(2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934929) has the molecular formula C19H14ClF3O3S and a molecular weight of 414.83 g/mol. Its IUPAC name is (2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934929
Molecular FormulaC19H14ClF3O3S
Molecular Weight414.83 g/mol
Exact Mass414.03
IUPAC Name(2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCSc1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C19H14ClF3O3S/c1-2-27-13-5-3-10(4-6-13)14-9-12(20)7-11-8-15(18(24)25)17(19(21,22)23)26-16(11)14/h3-9,17H,2H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyWPYQXCORZGBFKS-KRWDZBQOSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.83
LogP ≤ 55.91
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-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934929) is (2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCSc1ccc(-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-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is WPYQXCORZGBFKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H14ClF3O3S/c1-2-27-13-5-3-10(4-6-13)14-9-12(20)7-11-8-15(18(24)25)17(19(21,22)23)26-16(11)14/h3-9,17H,2H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 414.83 g/mol, XLogP of 5.91, 4 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-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).