3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid

C8H7F5O2S — CID 66523589

IUPAC3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C8H7F5O2S/c1-5-2-6(8(14)15)4-7(3-5)16(9,10,11,12)13/h2-4H,1H3,(H,14,15)
InChIKeyDHRPCCNJMXXYMQ-UHFFFAOYSA-N
MW262.20 g/mol
LogP4.35
Rot. Bonds2

About 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid

3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid (PubChem CID 66523589) has the molecular formula C8H7F5O2S and a molecular weight of 262.20 g/mol. Its IUPAC name is 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid
PubChem CID66523589
Molecular FormulaC8H7F5O2S
Molecular Weight262.20 g/mol
Exact Mass262.01
IUPAC Name3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C8H7F5O2S/c1-5-2-6(8(14)15)4-7(3-5)16(9,10,11,12)13/h2-4H,1H3,(H,14,15)
InChIKeyDHRPCCNJMXXYMQ-UHFFFAOYSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The IUPAC name of 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid (CID 66523589) is 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid.
What is the SMILES notation for 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The canonical SMILES for 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid is Cc1cc(C(=O)O)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The InChIKey is DHRPCCNJMXXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5O2S/c1-5-2-6(8(14)15)4-7(3-5)16(9,10,11,12)13/h2-4H,1H3,(H,14,15).
What are the key properties of 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid has a molecular weight of 262.20 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid is sourced from PubChem (CID 66523589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).