3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid

C10H5F5O3S — CID 91721324

IUPAC3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc(SC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H5F5O3S/c11-9(12,10(13,14)15)8(18)19-6-3-1-2-5(4-6)7(16)17/h1-4H,(H,16,17)
InChIKeyVRTCZLDKAZAKNU-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.20
Rot. Bonds3

About 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid

3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid (PubChem CID 91721324) has the molecular formula C10H5F5O3S and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid
PubChem CID91721324
Molecular FormulaC10H5F5O3S
Molecular Weight300.20 g/mol
Exact Mass299.99
IUPAC Name3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc(SC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H5F5O3S/c11-9(12,10(13,14)15)8(18)19-6-3-1-2-5(4-6)7(16)17/h1-4H,(H,16,17)
InChIKeyVRTCZLDKAZAKNU-UHFFFAOYSA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate
CID 91743749
3-ethanethioylsulfanylbenzoic acid
CID 22103911
(2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)sulfanylbenzoate
CID 91736861
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-(2-fluorophenyl)sulfanylbenzoic acid
CID 102823756
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
3-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 14739701
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid?
The IUPAC name of 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid (CID 91721324) is 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid?
The canonical SMILES for 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid is O=C(O)c1cccc(SC(=O)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid?
The InChIKey is VRTCZLDKAZAKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O3S/c11-9(12,10(13,14)15)8(18)19-6-3-1-2-5(4-6)7(16)17/h1-4H,(H,16,17).
What are the key properties of 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid?
3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid is sourced from PubChem (CID 91721324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).