2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate

C9H9F4NO3S — CID 2277270

IUPAC2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C9H9F4NO3S/c10-8(11)9(12,13)5-17-18(15,16)7-3-1-6(14)2-4-7/h1-4,8H,5,14H2
InChIKeyBEWNBYMJIKTKFG-UHFFFAOYSA-N
MW287.23 g/mol
LogP1.87
Rot. Bonds5

About 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate

2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate (PubChem CID 2277270) has the molecular formula C9H9F4NO3S and a molecular weight of 287.23 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate
PubChem CID2277270
Molecular FormulaC9H9F4NO3S
Molecular Weight287.23 g/mol
Exact Mass287.02
IUPAC Name2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C9H9F4NO3S/c10-8(11)9(12,13)5-17-18(15,16)7-3-1-6(14)2-4-7/h1-4,8H,5,14H2
InChIKeyBEWNBYMJIKTKFG-UHFFFAOYSA-N
XLogP1.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate 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 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate (CID 2277270) is 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate is Nc1ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate?
The InChIKey is BEWNBYMJIKTKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NO3S/c10-8(11)9(12,13)5-17-18(15,16)7-3-1-6(14)2-4-7/h1-4,8H,5,14H2.
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate?
2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate has a molecular weight of 287.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate is sourced from PubChem (CID 2277270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).