6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H9Cl2F3O4S — CID 54484528

IUPAC6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c([S@@](=O)c3ccc(Cl)cc3)cc2OC1C(F)(F)F
InChIInChI=1S/C17H9Cl2F3O4S/c18-9-1-3-10(4-2-9)27(25)14-7-13-8(6-12(14)19)5-11(16(23)24)15(26-13)17(20,21)22/h1-7,15H,(H,23,24)/t15?,27-/m0/s1
InChIKeyXRJHDUZOQUPSTN-KSKVVAMCSA-N
MW437.22 g/mol
LogP4.95
Rot. Bonds3

About 6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 54484528) has the molecular formula C17H9Cl2F3O4S and a molecular weight of 437.22 g/mol. Its IUPAC name is 6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID54484528
Molecular FormulaC17H9Cl2F3O4S
Molecular Weight437.22 g/mol
Exact Mass435.96
IUPAC Name6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c([S@@](=O)c3ccc(Cl)cc3)cc2OC1C(F)(F)F
InChIInChI=1S/C17H9Cl2F3O4S/c18-9-1-3-10(4-2-9)27(25)14-7-13-8(6-12(14)19)5-11(16(23)24)15(26-13)17(20,21)22/h1-7,15H,(H,23,24)/t15?,27-/m0/s1
InChIKeyXRJHDUZOQUPSTN-KSKVVAMCSA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
6-chloro-7-cyclopropyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934979
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
7-(2-bromoethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 151572709
6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934895
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934590
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11317698
7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11282763
6-chloro-7-pentyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142650160

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 54484528) is 6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)c([S@@](=O)c3ccc(Cl)cc3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is XRJHDUZOQUPSTN-KSKVVAMCSA-N. The full InChI is InChI=1S/C17H9Cl2F3O4S/c18-9-1-3-10(4-2-9)27(25)14-7-13-8(6-12(14)19)5-11(16(23)24)15(26-13)17(20,21)22/h1-7,15H,(H,23,24)/t15?,27-/m0/s1.
What are the key properties of 6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 437.22 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 54484528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).