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

C18H12ClF3O3S — CID 58934953

IUPAC7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(SCc3ccccc3)cc2OC1C(F)(F)F
InChIInChI=1S/C18H12ClF3O3S/c19-13-7-11-6-12(17(23)24)16(18(20,21)22)25-14(11)8-15(13)26-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,23,24)
InChIKeyHDJCTOSZMILXLW-UHFFFAOYSA-N
MW400.81 g/mol
LogP5.42
Rot. Bonds4

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

7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934953) has the molecular formula C18H12ClF3O3S and a molecular weight of 400.81 g/mol. Its IUPAC name is 7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934953
Molecular FormulaC18H12ClF3O3S
Molecular Weight400.81 g/mol
Exact Mass400.01
IUPAC Name7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(SCc3ccccc3)cc2OC1C(F)(F)F
InChIInChI=1S/C18H12ClF3O3S/c19-13-7-11-6-12(17(23)24)16(18(20,21)22)25-14(11)8-15(13)26-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,23,24)
InChIKeyHDJCTOSZMILXLW-UHFFFAOYSA-N
XLogP5.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.81
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11176052
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CID 11406210
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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934953) is 7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)c(SCc3ccccc3)cc2OC1C(F)(F)F.
What is the InChIKey of 7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is HDJCTOSZMILXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O3S/c19-13-7-11-6-12(17(23)24)16(18(20,21)22)25-14(11)8-15(13)26-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,23,24).
What are the key properties of 7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 400.81 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).