3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid

C15H12F2O2S — CID 63537880

IUPAC3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1cccc(CSc2c(F)cc(C(=O)O)cc2F)c1
InChIInChI=1S/C15H12F2O2S/c1-9-3-2-4-10(5-9)8-20-14-12(16)6-11(15(18)19)7-13(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyIUMFCKZUHJIEHJ-UHFFFAOYSA-N
MW294.32 g/mol
LogP4.26
Rot. Bonds4

About 3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid

3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid (PubChem CID 63537880) has the molecular formula C15H12F2O2S and a molecular weight of 294.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
PubChem CID63537880
Molecular FormulaC15H12F2O2S
Molecular Weight294.32 g/mol
Exact Mass294.05
IUPAC Name3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1cccc(CSc2c(F)cc(C(=O)O)cc2F)c1
InChIInChI=1S/C15H12F2O2S/c1-9-3-2-4-10(5-9)8-20-14-12(16)6-11(15(18)19)7-13(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyIUMFCKZUHJIEHJ-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid
CID 114790147
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
CID 114012294
2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 115002072
1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one
CID 62765037
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
[3-methyl-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanamine
CID 107111298
1-(3,4-difluorophenyl)-2-(3-methylphenyl)ethanone
CID 60797589
3,5-difluoro-4-(3-methylanilino)benzoic acid
CID 55159434
1-[3-fluoro-4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanol
CID 63836206

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid (CID 63537880) is 3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid is Cc1cccc(CSc2c(F)cc(C(=O)O)cc2F)c1.
What is the InChIKey of 3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The InChIKey is IUMFCKZUHJIEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2S/c1-9-3-2-4-10(5-9)8-20-14-12(16)6-11(15(18)19)7-13(14)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid?
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid has a molecular weight of 294.32 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 63537880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).