2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate

C11H9F8NO3S — CID 15066304

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIInChI=1S/C11H9F8NO3S/c12-8(13)10(16,17)11(18,19)9(14,15)5-23-24(21,22)7-3-1-6(20)2-4-7/h1-4,8H,5,20H2
InChIKeyHXNYYUMAYVPURH-UHFFFAOYSA-N
MW387.25 g/mol
LogP3.15
Rot. Bonds7

About 2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate

2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate (PubChem CID 15066304) has the molecular formula C11H9F8NO3S and a molecular weight of 387.25 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate
PubChem CID15066304
Molecular FormulaC11H9F8NO3S
Molecular Weight387.25 g/mol
Exact Mass387.02
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIInChI=1S/C11H9F8NO3S/c12-8(13)10(16,17)11(18,19)9(14,15)5-23-24(21,22)7-3-1-6(20)2-4-7/h1-4,8H,5,20H2
InChIKeyHXNYYUMAYVPURH-UHFFFAOYSA-N
XLogP3.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 53.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate (CID 15066304) is 2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate is Nc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate?
The InChIKey is HXNYYUMAYVPURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F8NO3S/c12-8(13)10(16,17)11(18,19)9(14,15)5-23-24(21,22)7-3-1-6(20)2-4-7/h1-4,8H,5,20H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate?
2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate has a molecular weight of 387.25 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate is sourced from PubChem (CID 15066304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).