7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C15H14ClF3O3S — CID 11176052

IUPAC7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCC(C)Sc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O3S/c1-3-7(2)23-12-6-11-8(5-10(12)16)4-9(14(20)21)13(22-11)15(17,18)19/h4-7,13H,3H2,1-2H3,(H,20,21)
InChIKeyHLDBYUBSQAVQJU-UHFFFAOYSA-N
MW366.79 g/mol
LogP5.02
Rot. Bonds4

About 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11176052) has the molecular formula C15H14ClF3O3S and a molecular weight of 366.79 g/mol. Its IUPAC name is 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11176052
Molecular FormulaC15H14ClF3O3S
Molecular Weight366.79 g/mol
Exact Mass366.03
IUPAC Name7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCC(C)Sc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O3S/c1-3-7(2)23-12-6-11-8(5-10(12)16)4-9(14(20)21)13(22-11)15(17,18)19/h4-7,13H,3H2,1-2H3,(H,20,21)
InChIKeyHLDBYUBSQAVQJU-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.79
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11176052) is 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCC(C)Sc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is HLDBYUBSQAVQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3O3S/c1-3-7(2)23-12-6-11-8(5-10(12)16)4-9(14(20)21)13(22-11)15(17,18)19/h4-7,13H,3H2,1-2H3,(H,20,21).
What are the key properties of 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 366.79 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11176052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).