3-(3,3,3-trifluoropropylsulfonyl)benzoic acid

C10H9F3O4S — CID 64552719

IUPAC3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)CCC(F)(F)F)c1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)4-5-18(16,17)8-3-1-2-7(6-8)9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyBFZYKRWDMGXIQE-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.11
Rot. Bonds4

About 3-(3,3,3-trifluoropropylsulfonyl)benzoic acid

3-(3,3,3-trifluoropropylsulfonyl)benzoic acid (PubChem CID 64552719) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
PubChem CID64552719
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)CCC(F)(F)F)c1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)4-5-18(16,17)8-3-1-2-7(6-8)9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyBFZYKRWDMGXIQE-UHFFFAOYSA-N
XLogP2.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,3,3-trifluoropropylsulfonyl)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

Related Compounds

3-butylsulfonylbenzoic acid
CID 43140519
3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid
CID 61384560
3-heptylsulfonylbenzoic acid
CID 43322983
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid
CID 61492654
2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64565907
CID 87378552
CID 87378552
3-(2-methylbutylsulfonyl)benzoic acid
CID 55037276
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61494754
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
CID 106206466
3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
CID 113373975
potassium;hydride;3-sulfobenzoic acid
CID 172995739

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
The IUPAC name of 3-(3,3,3-trifluoropropylsulfonyl)benzoic acid (CID 64552719) is 3-(3,3,3-trifluoropropylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
The canonical SMILES for 3-(3,3,3-trifluoropropylsulfonyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)CCC(F)(F)F)c1.
What is the InChIKey of 3-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
The InChIKey is BFZYKRWDMGXIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c11-10(12,13)4-5-18(16,17)8-3-1-2-7(6-8)9(14)15/h1-3,6H,4-5H2,(H,14,15).
What are the key properties of 3-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid has a molecular weight of 282.24 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylsulfonyl)benzoic acid is sourced from PubChem (CID 64552719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).