7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid

C14H7Cl2FO3S — CID 59378242

IUPAC7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid
SMILESO=C(O)C1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C14H7Cl2FO3S/c15-8-2-1-3-9(16)11(8)7-4-6(17)5-10-12(7)20-14(21-10)13(18)19/h1-5,14H,(H,18,19)
InChIKeyOZQBCYPBMZXJRJ-UHFFFAOYSA-N
MW345.18 g/mol
LogP4.69
Rot. Bonds2

About 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid

7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid (PubChem CID 59378242) has the molecular formula C14H7Cl2FO3S and a molecular weight of 345.18 g/mol. Its IUPAC name is 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid.

Molecular Properties

Compound Name7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid
PubChem CID59378242
Molecular FormulaC14H7Cl2FO3S
Molecular Weight345.18 g/mol
Exact Mass343.95
IUPAC Name7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid
SMILESO=C(O)C1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C14H7Cl2FO3S/c15-8-2-1-3-9(16)11(8)7-4-6(17)5-10-12(7)20-14(21-10)13(18)19/h1-5,14H,(H,18,19)
InChIKeyOZQBCYPBMZXJRJ-UHFFFAOYSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid?
The IUPAC name of 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid (CID 59378242) is 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid.
What is the SMILES notation for 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid?
The canonical SMILES for 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid is O=C(O)C1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1.
What is the InChIKey of 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid?
The InChIKey is OZQBCYPBMZXJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2FO3S/c15-8-2-1-3-9(16)11(8)7-4-6(17)5-10-12(7)20-14(21-10)13(18)19/h1-5,14H,(H,18,19).
What are the key properties of 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid?
7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid has a molecular weight of 345.18 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2-carboxylic acid is sourced from PubChem (CID 59378242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).