3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate

C12H10F9NO3S — CID 175157877

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate
SMILESNc1ccccc1S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F9NO3S/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-6-25-26(23,24)8-4-2-1-3-7(8)22/h1-4H,5-6,22H2
InChIKeyAHGNADAXKULNOU-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.83
Rot. Bonds7

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate (PubChem CID 175157877) has the molecular formula C12H10F9NO3S and a molecular weight of 419.27 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate
PubChem CID175157877
Molecular FormulaC12H10F9NO3S
Molecular Weight419.27 g/mol
Exact Mass419.02
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate
SMILESNc1ccccc1S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F9NO3S/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-6-25-26(23,24)8-4-2-1-3-7(8)22/h1-4H,5-6,22H2
InChIKeyAHGNADAXKULNOU-UHFFFAOYSA-N
XLogP3.83
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.83
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 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-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 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate (CID 175157877) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate is Nc1ccccc1S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate?
The InChIKey is AHGNADAXKULNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F9NO3S/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-6-25-26(23,24)8-4-2-1-3-7(8)22/h1-4H,5-6,22H2.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate has a molecular weight of 419.27 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-aminobenzenesulfonate is sourced from PubChem (CID 175157877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).