2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid

C7H8F9NO6S2 — CID 155619022

IUPAC2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid
SMILESCC(O)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C7H8F9NO6S2/c1-2(18)3(24(19,20)21)17-25(22,23)7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3,17-18H,1H3,(H,19,20,21)
InChIKeyRZYBDCONBCQPHW-UHFFFAOYSA-N
MW437.26 g/mol
LogP0.93
Rot. Bonds7

About 2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid

2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid (PubChem CID 155619022) has the molecular formula C7H8F9NO6S2 and a molecular weight of 437.26 g/mol. Its IUPAC name is 2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid
PubChem CID155619022
Molecular FormulaC7H8F9NO6S2
Molecular Weight437.26 g/mol
Exact Mass436.96
IUPAC Name2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid
SMILESCC(O)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C7H8F9NO6S2/c1-2(18)3(24(19,20)21)17-25(22,23)7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3,17-18H,1H3,(H,19,20,21)
InChIKeyRZYBDCONBCQPHW-UHFFFAOYSA-N
XLogP0.93
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid 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-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid (CID 155619022) is 2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid is CC(O)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is RZYBDCONBCQPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F9NO6S2/c1-2(18)3(24(19,20)21)17-25(22,23)7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3,17-18H,1H3,(H,19,20,21).
What are the key properties of 2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid?
2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 437.26 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 155619022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).