3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid

C10H8F15NO5S2 — CID 163323933

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F15NO5S2/c11-4(12,5(13,14)7(17,18)9(21,22)23)6(15,16)8(19,20)10(24,25)33(30,31)26-2-1-3-32(27,28)29/h26H,1-3H2,(H,27,28,29)
InChIKeyGTSBDMNGWDOEAM-UHFFFAOYSA-N
MW571.28 g/mol
LogP3.52
Rot. Bonds11

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid (PubChem CID 163323933) has the molecular formula C10H8F15NO5S2 and a molecular weight of 571.28 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid
PubChem CID163323933
Molecular FormulaC10H8F15NO5S2
Molecular Weight571.28 g/mol
Exact Mass570.96
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F15NO5S2/c11-4(12,5(13,14)7(17,18)9(21,22)23)6(15,16)8(19,20)10(24,25)33(30,31)26-2-1-3-32(27,28)29/h26H,1-3H2,(H,27,28,29)
InChIKeyGTSBDMNGWDOEAM-UHFFFAOYSA-N
XLogP3.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)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

Related Compounds

3-[(Perfluorohexanesulfonyl)amino]propane-1-sulfonic acid
CID 139595388
3-[[(Perfluoropropyl)sulfonyl]amino]propanesulfonic acid
CID 139595508
3-[(Perfluoropentanesulfonyl)amino]propane-1-sulfonic acid
CID 139595799
3-[(Perfluorobutanesulfonyl)amino]propane-1-sulfonic acid
CID 139596628
N-sulfo propyl perfluorooctane sulfonamide
CID 162396511
Perfluoromethane sulfonamido propyl sulfonate
CID 138395143
N-sulfo propyl perfluoroethane sulfonamide
CID 163323932
N-sulfo propyl perfluorononane sulfonamide
CID 163323934
N-sulfo propyl perfluorodecane sulfonamide
CID 163323935
Perfluoroundecane sulfonamido propyl sulfonate
CID 163323936
Perfluorododecane sulfonamido propyl sulfonate
CID 163323937
N-sulfo propyl perfluorotridecane sulfonamide
CID 163323938

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid (CID 163323933) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is GTSBDMNGWDOEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F15NO5S2/c11-4(12,5(13,14)7(17,18)9(21,22)23)6(15,16)8(19,20)10(24,25)33(30,31)26-2-1-3-32(27,28)29/h26H,1-3H2,(H,27,28,29).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 571.28 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 163323933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).