3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid

C13H8ClFO2S — CID 63515255

IUPAC3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C13H8ClFO2S/c14-11-7-8(13(16)17)1-6-12(11)18-10-4-2-9(15)3-5-10/h1-7H,(H,16,17)
InChIKeyAMHMHGSQFNGTJL-UHFFFAOYSA-N
MW282.72 g/mol
LogP4.33
Rot. Bonds3

About 3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid

3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid (PubChem CID 63515255) has the molecular formula C13H8ClFO2S and a molecular weight of 282.72 g/mol. Its IUPAC name is 3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid
PubChem CID63515255
Molecular FormulaC13H8ClFO2S
Molecular Weight282.72 g/mol
Exact Mass281.99
IUPAC Name3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C13H8ClFO2S/c14-11-7-8(13(16)17)1-6-12(11)18-10-4-2-9(15)3-5-10/h1-7H,(H,16,17)
InChIKeyAMHMHGSQFNGTJL-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid (CID 63515255) is 3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is AMHMHGSQFNGTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFO2S/c14-11-7-8(13(16)17)1-6-12(11)18-10-4-2-9(15)3-5-10/h1-7H,(H,16,17).
What are the key properties of 3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid?
3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid has a molecular weight of 282.72 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 63515255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).