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

C18H12ClF3O5S — CID 18337469

IUPAC(2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C18H12ClF3O5S/c1-28(25,26)12-4-2-9(3-5-12)13-8-11(19)6-10-7-14(17(23)24)16(18(20,21)22)27-15(10)13/h2-8,16H,1H3,(H,23,24)/t16-/m0/s1
InChIKeyDWSOSXURKHROCG-INIZCTEOSA-N
MW432.80 g/mol
LogP4.20
Rot. Bonds3

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

(2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 18337469) has the molecular formula C18H12ClF3O5S and a molecular weight of 432.80 g/mol. Its IUPAC name is (2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID18337469
Molecular FormulaC18H12ClF3O5S
Molecular Weight432.80 g/mol
Exact Mass432.00
IUPAC Name(2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C18H12ClF3O5S/c1-28(25,26)12-4-2-9(3-5-12)13-8-11(19)6-10-7-14(17(23)24)16(18(20,21)22)27-15(10)13/h2-8,16H,1H3,(H,23,24)/t16-/m0/s1
InChIKeyDWSOSXURKHROCG-INIZCTEOSA-N
XLogP4.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.80
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 18337469) is (2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CS(=O)(=O)c1ccc(-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-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is DWSOSXURKHROCG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H12ClF3O5S/c1-28(25,26)12-4-2-9(3-5-12)13-8-11(19)6-10-7-14(17(23)24)16(18(20,21)22)27-15(10)13/h2-8,16H,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 432.80 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-8-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 18337469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).