(2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C15H14ClF3O3S — CID 53317589

IUPAC(2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)CSc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O3S/c1-7(2)6-23-12-5-11-8(4-10(12)16)3-9(14(20)21)13(22-11)15(17,18)19/h3-5,7,13H,6H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyYBUPKAFNJNXZCU-ZDUSSCGKSA-N
MW366.79 g/mol
LogP4.88
Rot. Bonds4

About (2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 53317589) has the molecular formula C15H14ClF3O3S and a molecular weight of 366.79 g/mol. Its IUPAC name is (2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID53317589
Molecular FormulaC15H14ClF3O3S
Molecular Weight366.79 g/mol
Exact Mass366.03
IUPAC Name(2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)CSc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O3S/c1-7(2)6-23-12-5-11-8(4-10(12)16)3-9(14(20)21)13(22-11)15(17,18)19/h3-5,7,13H,6H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyYBUPKAFNJNXZCU-ZDUSSCGKSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.79
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 53317589) is (2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC(C)CSc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2.
What is the InChIKey of (2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is YBUPKAFNJNXZCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14ClF3O3S/c1-7(2)6-23-12-5-11-8(4-10(12)16)3-9(14(20)21)13(22-11)15(17,18)19/h3-5,7,13H,6H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 366.79 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 53317589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).