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

C18H14ClF3O3S — CID 23527365

IUPAC(2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCSc1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)[C@H](C(=O)O)C3)cc1
InChIInChI=1S/C18H14ClF3O3S/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/h2-6,8,14,16H,7H2,1H3,(H,23,24)/t14-,16+/m1/s1
InChIKeyBOOPGUKIYAUVIB-ZBFHGGJFSA-N
MW402.82 g/mol
LogP5.30
Rot. Bonds3

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

(2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 23527365) has the molecular formula C18H14ClF3O3S and a molecular weight of 402.82 g/mol. Its IUPAC name is (2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID23527365
Molecular FormulaC18H14ClF3O3S
Molecular Weight402.82 g/mol
Exact Mass402.03
IUPAC Name(2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCSc1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)[C@H](C(=O)O)C3)cc1
InChIInChI=1S/C18H14ClF3O3S/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/h2-6,8,14,16H,7H2,1H3,(H,23,24)/t14-,16+/m1/s1
InChIKeyBOOPGUKIYAUVIB-ZBFHGGJFSA-N
XLogP5.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.82
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 23527365) is (2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is CSc1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)[C@H](C(=O)O)C3)cc1.
What is the InChIKey of (2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is BOOPGUKIYAUVIB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H14ClF3O3S/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/h2-6,8,14,16H,7H2,1H3,(H,23,24)/t14-,16+/m1/s1.
What are the key properties of (2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
(2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 402.82 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 23527365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).